<?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">Jun12-2020 12:40:10</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.5167"
                        y3="-2.6864"
                        z3="-4.3294"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0611"
                        y3="-3.2755"
                        z3="-3.2636"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.6490"
                        y3="-4.8112"
                        z3="-5.6338"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.3353"
                        y3="-2.0718"
                        z3="-5.7832"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.8333"
                        y3="-5.1119"
                        z3="-4.1128"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.7174"
                        y3="-7.6470"
                        z3="-4.9969"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.7567"
                        y3="-6.6888"
                        z3="-1.8351"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.0691"
                        y3="-7.4396"
                        z3="-4.4412"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.1281"
                        y3="-8.7070"
                        z3="-2.6944"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.5602"
                        y3="-6.1532"
                        z3="-2.7838"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.6428"
                        y3="-4.3627"
                        z3="-4.6480"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.0384"
                        y3="-3.5797"
                        z3="-1.9216"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.2297"
                        y3="-10.3681"
                        z3="-2.5194"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.7780"
                        y3="-10.9402"
                        z3="-1.3620"/>
                  <atom elementType="O"
                        id="a15"
                        x3="2.0614"
                        y3="0.0631"
                        z3="-4.8485"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.8276"
                        y3="-4.4742"
                        z3="-1.7179"/>
                  <atom elementType="O"
                        id="a17"
                        x3="6.8923"
                        y3="-3.3282"
                        z3="-0.1829"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="3.5257"
                        y3="-4.2284"
                        z3="-3.2825"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.2487"
                        y3="-6.2269"
                        z3="-0.1476"/>
                  <atom elementType="Mo"
                        id="a20"
                        x3="2.9248"
                        y3="-9.5857"
                        z3="-1.0967"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.1225"
                        y3="-8.2796"
                        z3="0.0290"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2238"
                        y3="-7.2229"
                        z3="-1.1568"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.3097"
                        y3="-2.3608"
                        z3="-2.7414"/>
                  <atom elementType="O"
                        id="a24"
                        x3="3.9515"
                        y3="-10.4373"
                        z3="0.1262"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.7350"
                        y3="-4.0544"
                        z3="-3.3381"/>
                  <atom elementType="O"
                        id="a26"
                        x3="6.3822"
                        y3="-0.8890"
                        z3="-1.3271"/>
                  <atom elementType="O"
                        id="a27"
                        x3="1.7371"
                        y3="-1.1571"
                        z3="-2.1731"/>
                  <atom elementType="O"
                        id="a28"
                        x3="6.3934"
                        y3="-6.6913"
                        z3="-2.8851"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9300"
                        y3="-1.4072"
                        z3="-2.6822"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.4865"
                        y3="-1.3808"
                        z3="-4.8351"/>
                  <atom elementType="O"
                        id="a31"
                        x3="4.6228"
                        y3="-8.2598"
                        z3="-1.2638"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9829"
                        y3="-9.8231"
                        z3="-3.3867"/>
                  <atom elementType="O"
                        id="a33"
                        x3="4.7487"
                        y3="-0.9040"
                        z3="-5.2740"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.6549"
                        y3="-3.4782"
                        z3="-6.0079"/>
                  <atom elementType="O"
                        id="a35"
                        x3="7.0065"
                        y3="-3.1385"
                        z3="-3.0994"/>
                  <atom elementType="O"
                        id="a36"
                        x3="4.3674"
                        y3="-2.4179"
                        z3="-0.0468"/>
                  <atom elementType="O"
                        id="a37"
                        x3="1.8584"
                        y3="-3.6971"
                        z3="-6.5486"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.4482"
                        y3="-6.2626"
                        z3="0.1442"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.9013"
                        y3="0.3071"
                        z3="-2.7603"/>
                  <atom elementType="Mo"
                        id="a40"
                        x3="5.1935"
                        y3="-6.5168"
                        z3="-1.5686"/>
                  <atom elementType="Mo"
                        id="a41"
                        x3="5.9174"
                        y3="-2.5920"
                        z3="-1.4640"/>
                  <atom elementType="Mo"
                        id="a42"
                        x3="3.2525"
                        y3="-0.8598"
                        z3="-3.9173"/>
                  <atom elementType="Mo"
                        id="a43"
                        x3="0.4450"
                        y3="-3.5162"
                        z3="-5.1266"/>
                  <atom elementType="Mo"
                        id="a44"
                        x3="1.6351"
                        y3="-7.0608"
                        z3="-3.7041"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.9891"
                        y3="-2.4170"
                        z3="-1.9233"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.7747"
                        y3="-7.2281"
                        z3="-0.0673"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.9180"
                        y3="-5.6783"
                        z3="-0.4363"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.6287"
                        y3="-2.6210"
                        z3="-0.6629"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.0222"
                        y3="-3.4855"
                        z3="-2.5161"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.1614"
                        y3="-7.6148"
                        z3="-2.8876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a49" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
               </bondArray>
               <formula concise="H12Mo7O31"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1167.5614000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/7Mo.H3O3.H2O2.7H2O.19O/c;;;;;;;1-4-3-5-2;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1H;1H;7*1H2;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH12Mo7O31/c8-1(9,10)28-42-38(41-27)7(25)30-2(11,12,13)29-5(21,22,23,34-40-26)32-6(24,33-7,35-39-6)37(7)4(17,18,19,20)36(7)3(14,15,16)31-7/h8,11,14,17-18,21,26-27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;40;42;44;20;41;43;27,2,12,45,49;38,21,46;7;13;35;28;33;37;36;1;3;4;5;6;8;9;10;11;14;15;16;17;19;23;24;26;31;39/CRV:;;;;;;;2-1,4.2,5.2;2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOOO1O1OO1OO1OOO1O3OO1O1O3O1MoO1MoOHO3O1HO1OOHHOHOHOOOOO1MoMoMoMoMoH2H2HHH2H2/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;s20;s13;s30;;s25;;s34;;;s10s16s19s28s31;s16s17s23s26s35s36;s1s15s23s33s39;s2s3s4s37;s5s6s7s8s9;s12s27;s21s38;s38;s36;s2s12;s28s40;/rC:2.5167,-2.6864,-4.3294;.0611,-3.2755,-3.2636;-.649,-4.8112,-5.6338;-.3353,-2.0718,-5.7832;1.8333,-5.1119,-4.1128;2.7174,-7.647,-4.9969;.7567,-6.6888,-1.8351;.0691,-7.4396,-4.4412;2.1281,-8.707,-2.6944;3.5602,-6.1532,-2.7838;4.6428,-4.3627,-4.648;2.0384,-3.5797,-1.9216;4.2297,-10.3681,-2.5194;1.778,-10.9402,-1.362;2.0614,.0631,-4.8485;4.8276,-4.4742,-1.7179;6.8923,-3.3282,-.1829;3.5257,-4.2284,-3.2825;6.2487,-6.2269,-.1476;2.9248,-9.5857,-1.0967;2.1225,-8.2796,.029;1.2238,-7.2229,-1.1568;4.3097,-2.3608,-2.7414;3.9515,-10.4373,.1262;6.735,-4.0544,-3.3381;6.3822,-.889,-1.3271;1.7371,-1.1571,-2.1731;6.3934,-6.6913,-2.8851;.93,-1.4072,-2.6822;5.4865,-1.3808,-4.8351;4.6228,-8.2598,-1.2638;3.9829,-9.8231,-3.3867;4.7487,-.904,-5.274;2.6549,-3.4782,-6.0079;7.0065,-3.1385,-3.0994;4.3674,-2.4179,-.0468;1.8584,-3.6971,-6.5486;3.4482,-6.2626,.1442;3.9013,.3071,-2.7603;5.1935,-6.5168,-1.5686;5.9174,-2.592,-1.464;3.2525,-.8598,-3.9173;.445,-3.5162,-5.1266;1.6351,-7.0608,-3.7041;1.9891,-2.417,-1.9233;2.7747,-7.2281,-.0673;2.918,-5.6783,-.4363;3.6287,-2.621,-.6629;1.0222,-3.4855,-2.5161;6.1614,-7.6148,-2.8876;/R:/0/N:43,44,42,41,20,40,18,37,3,4,7,6,8,33,15,39,35,36,17,26,13,14,24,19,11,38,27,2,9,5,1,31,10,21,28,23,16,12,50,46,45,49/E:(9,10)(12,13)(15,16)(17,18)(19,20)(22,23)/CRV:7.7,9.1,10.1,12.1,13.1,15.1,16.1,19.1,20.1,22.1,23.1,24.1,25.1,36.3,37.3,38.3,39.2,40.2,41.2,42.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="216" startLine="214">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="220" startLine="218">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="229" startLine="222">
                     <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="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">Jun12-2020 12:40:09</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="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">Jun12-2020 12:40:08</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="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">Jun12-2020 12:40:07</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">-13.36607952</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22930471</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">0.03521186</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">0.22930471</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03521186</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09572015</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">0.03409930</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="O"
                                 id="a1"
                                 x3="2.521112"
                                 y3="-2.688445"
                                 z3="-4.331092"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.059326"
                                 y3="-3.293696"
                                 z3="-3.270765"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.656838"
                                 y3="-4.795718"
                                 z3="-5.634939"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.330772"
                                 y3="-2.051579"
                                 z3="-5.75966"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.848875"
                                 y3="-5.11436"
                                 z3="-4.114539"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.789394"
                                 y3="-7.640766"
                                 z3="-5.00194"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.723412"
                                 y3="-6.664204"
                                 z3="-1.887108"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.102531"
                                 y3="-7.449587"
                                 z3="-4.486737"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.150723"
                                 y3="-8.704084"
                                 z3="-2.704681"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.5540"
                                 y3="-6.148142"
                                 z3="-2.74831"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.638069"
                                 y3="-4.359484"
                                 z3="-4.630862"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.034917"
                                 y3="-3.564367"
                                 z3="-1.886864"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.191222"
                                 y3="-10.43338"
                                 z3="-2.615116"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.726386"
                                 y3="-10.9570"
                                 z3="-1.269524"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.093915"
                                 y3="0.061207"
                                 z3="-4.864374"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.835539"
                                 y3="-4.474225"
                                 z3="-1.701614"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="6.922372"
                                 y3="-3.321888"
                                 z3="-0.178387"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.523929"
                                 y3="-4.223659"
                                 z3="-3.261259"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.230628"
                                 y3="-6.22885"
                                 z3="-0.128091"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.949057"
                                 y3="-9.642315"
                                 z3="-1.108568"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.201083"
                                 y3="-8.318297"
                                 z3="0.053389"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1360"
                                 y3="-7.237616"
                                 z3="-1.196358"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.309865"
                                 y3="-2.359669"
                                 z3="-2.723962"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.030012"
                                 y3="-10.482862"
                                 z3="0.09322"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.643324"
                                 y3="-3.977497"
                                 z3="-3.395506"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.424979"
                                 y3="-0.880929"
                                 z3="-1.360465"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.723659"
                                 y3="-1.143721"
                                 z3="-2.190934"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.433034"
                                 y3="-6.719482"
                                 z3="-2.916505"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.920284"
                                 y3="-1.397597"
                                 z3="-2.70238"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.467913"
                                 y3="-1.454854"
                                 z3="-4.80413"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.626155"
                                 y3="-8.232607"
                                 z3="-1.275211"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.926551"
                                 y3="-9.882396"
                                 z3="-3.386373"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.761995"
                                 y3="-0.92994"
                                 z3="-5.239351"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.634346"
                                 y3="-3.471595"
                                 z3="-6.096796"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.99005"
                                 y3="-3.1175"
                                 z3="-3.082473"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.385531"
                                 y3="-2.360243"
                                 z3="-0.023234"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.816829"
                                 y3="-3.720239"
                                 z3="-6.589625"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.414366"
                                 y3="-6.195512"
                                 z3="0.14588"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.919335"
                                 y3="0.318141"
                                 z3="-2.756583"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.176842"
                                 y3="-6.510092"
                                 z3="-1.529345"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.92275"
                                 y3="-2.574101"
                                 z3="-1.439633"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.257846"
                                 y3="-0.860552"
                                 z3="-3.90571"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.446701"
                                 y3="-3.513942"
                                 z3="-5.117866"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.661535"
                                 y3="-7.068005"
                                 z3="-3.721754"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.987429"
                                 y3="-2.406835"
                                 z3="-1.910104"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.810704"
                                 y3="-7.21599"
                                 z3="0.004513"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.880869"
                                 y3="-5.606211"
                                 z3="-0.436434"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.616709"
                                 y3="-2.568316"
                                 z3="-0.595528"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.03294"
                                 y3="-3.523645"
                                 z3="-2.518968"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.160614"
                                 y3="-7.661852"
                                 z3="-2.899996"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O3.H2O2.7H2O.19O/c;;;;;;;1-4-3-5-2;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1H;1H;7*1H2;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH12Mo7O31/c8-1(9,10)29-41-38(40-28)7(26)32-2(11,12,13)30-6(23,24,25,35-39-27)31-4(17,18,34-7)37(7)5(19,20,21,22)36(7)3(14,15,16)33-7/h8,11,14,17,19-20,23,27-28H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;40;42;44;20;41;43;27,2,12,45,49;38,21,46;7;13;35;28;33;37;36;1;3;4;5;6;8;9;10;11;14;15;16;17;19;23;24;26;31;39/CRV:;;;;;;;2-1,4.2,5.2;2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOOO1O1OO1OO1OOO1O3OO1O1O3O1MoO1MoOHO3O1HO1OOHHOHOHOOOOO1MoMoMoMoMoH2H2HHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;s20;s13;s30;;s25;;s34;;;s10s16s19s28s31;s16s17s23s26s35s36;s1s15s23s33s39;s2s3s4s37;s5s6s7s8s9;s12s27;s21s38;s38;s36;s2s12;s28;/rC:2.5211,-2.6884,-4.3311;.0593,-3.2937,-3.2708;-.6568,-4.7957,-5.6349;-.3308,-2.0516,-5.7597;1.8489,-5.1144,-4.1145;2.7894,-7.6408,-5.0019;.7234,-6.6642,-1.8871;.1025,-7.4496,-4.4867;2.1507,-8.7041,-2.7047;3.554,-6.1481,-2.7483;4.6381,-4.3595,-4.6309;2.0349,-3.5644,-1.8869;4.1912,-10.4334,-2.6151;1.7264,-10.957,-1.2695;2.0939,.0612,-4.8644;4.8355,-4.4742,-1.7016;6.9224,-3.3219,-.1784;3.5239,-4.2237,-3.2613;6.2306,-6.2289,-.1281;2.9491,-9.6423,-1.1086;2.2011,-8.3183,.0534;1.136,-7.2376,-1.1964;4.3099,-2.3597,-2.724;4.03,-10.4829,.0932;6.6433,-3.9775,-3.3955;6.425,-.8809,-1.3605;1.7237,-1.1437,-2.1909;6.433,-6.7195,-2.9165;.9203,-1.3976,-2.7024;5.4679,-1.4549,-4.8041;4.6262,-8.2326,-1.2752;3.9266,-9.8824,-3.3864;4.762,-.9299,-5.2394;2.6343,-3.4716,-6.0968;6.9901,-3.1175,-3.0825;4.3855,-2.3602,-.0232;1.8168,-3.7202,-6.5896;3.4144,-6.1955,.1459;3.9193,.3181,-2.7566;5.1768,-6.5101,-1.5293;5.9227,-2.5741,-1.4396;3.2578,-.8606,-3.9057;.4467,-3.5139,-5.1179;1.6615,-7.068,-3.7218;1.9874,-2.4068,-1.9101;2.8107,-7.216,.0045;2.8809,-5.6062,-.4364;3.6167,-2.5683,-.5955;1.0329,-3.5236,-2.519;6.1606,-7.6619,-2.9;/R:/0/N:43,44,42,40,41,20,18,37,3,4,7,6,8,33,15,39,28,19,35,36,17,26,13,14,24,11,38,27,2,9,31,5,1,10,21,23,16,12,46,45,49/E:(9,10)(12,13)(15,16)(19,20)(21,22)(24,25)/CRV:7.7,9.1,10.1,12.1,13.1,15.1,16.1,18.1,21.1,22.1,24.1,25.1,26.1,36.3,37.3,38.3,39.2,40.2,41.2</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">-13.40941656</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11421413</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">0.01871633</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">0.11421413</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01871633</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19198279</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">0.05206292</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="O"
                                 id="a1"
                                 x3="2.520791"
                                 y3="-2.695084"
                                 z3="-4.329627"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.047325"
                                 y3="-3.361716"
                                 z3="-3.245058"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.660672"
                                 y3="-4.775851"
                                 z3="-5.643694"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.324451"
                                 y3="-2.02075"
                                 z3="-5.675158"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.875879"
                                 y3="-5.126673"
                                 z3="-4.114679"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.889539"
                                 y3="-7.598656"
                                 z3="-5.05531"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.815391"
                                 y3="-6.680509"
                                 z3="-1.912274"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.178552"
                                 y3="-7.481267"
                                 z3="-4.555703"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.180176"
                                 y3="-8.705863"
                                 z3="-2.735652"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.552525"
                                 y3="-6.143503"
                                 z3="-2.711986"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.639035"
                                 y3="-4.354897"
                                 z3="-4.613043"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.033143"
                                 y3="-3.558448"
                                 z3="-1.836348"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.137694"
                                 y3="-10.478582"
                                 z3="-2.68675"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.644914"
                                 y3="-10.962782"
                                 z3="-1.119383"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.132849"
                                 y3="0.062784"
                                 z3="-4.874375"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.858277"
                                 y3="-4.478946"
                                 z3="-1.692486"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="6.991296"
                                 y3="-3.318429"
                                 z3="-0.210436"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.526834"
                                 y3="-4.221898"
                                 z3="-3.241572"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.160598"
                                 y3="-6.234937"
                                 z3="-0.057336"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.927914"
                                 y3="-9.703085"
                                 z3="-1.115191"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.203884"
                                 y3="-8.333369"
                                 z3="0.01009"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.290541"
                                 y3="-7.233381"
                                 z3="-1.246701"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.311078"
                                 y3="-2.365641"
                                 z3="-2.705163"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.078218"
                                 y3="-10.457189"
                                 z3="0.078552"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.451341"
                                 y3="-3.800509"
                                 z3="-3.55136"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.51024"
                                 y3="-0.878215"
                                 z3="-1.429179"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.700038"
                                 y3="-1.145795"
                                 z3="-2.216304"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.470886"
                                 y3="-6.793956"
                                 z3="-2.89341"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.906925"
                                 y3="-1.414074"
                                 z3="-2.733041"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.418426"
                                 y3="-1.58118"
                                 z3="-4.75532"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.596636"
                                 y3="-8.191474"
                                 z3="-1.264726"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.862963"
                                 y3="-9.897211"
                                 z3="-3.387551"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.774429"
                                 y3="-0.969182"
                                 z3="-5.175114"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.624447"
                                 y3="-3.461601"
                                 z3="-6.119389"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.948167"
                                 y3="-3.085068"
                                 z3="-3.102345"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.444781"
                                 y3="-2.288118"
                                 z3="-0.009141"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.795447"
                                 y3="-3.722875"
                                 z3="-6.580364"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.290696"
                                 y3="-6.120802"
                                 z3="0.07447"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.922727"
                                 y3="0.325911"
                                 z3="-2.733866"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.137104"
                                 y3="-6.504861"
                                 z3="-1.463361"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.947327"
                                 y3="-2.549953"
                                 z3="-1.426302"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.255825"
                                 y3="-0.864607"
                                 z3="-3.878339"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.441053"
                                 y3="-3.514634"
                                 z3="-5.075076"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.725936"
                                 y3="-7.092275"
                                 z3="-3.764672"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.984484"
                                 y3="-2.417873"
                                 z3="-1.893952"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.765215"
                                 y3="-7.176666"
                                 z3="0.016326"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.778722"
                                 y3="-5.544532"
                                 z3="-0.536008"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.637693"
                                 y3="-2.508883"
                                 z3="-0.518541"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.059354"
                                 y3="-3.607278"
                                 z3="-2.504607"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.165853"
                                 y3="-7.734119"
                                 z3="-2.892195"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.2H2O2.8H2O.19O/c;;;;;;;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;2*1H;8*1H2;;;;;;;;;;;;;;;;;;;/q;2*+1;4*+2;2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH12Mo7O31/c8-1(9,10)29-40-36-7(27)32-2(11,12,13)30-6(24,25,26,35-39-28)31-3(14,15,33-7)37(7)5(20,21,22,23)38(7)4(16,17,18,19)34-7/h8,11,14,16-17,20-21,24,28,36H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;40;44;20;41;42;43;12,2,49;38,21,46;7;13;35;27;28;33;37;36;1;3;4;5;6;8;9;10;11;14;15;16;17;19;23;24;26;31;39/CRV:;;;;;;;2*2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOOO1O1OO1OO1OOO1O3OO1O1O3O1MoO1MoOHO3O1HO1OOHHOHOHOOOOO1MoMoMoMoMoHH2HHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;s20;s13;s30;;s25;;s34;;;s10s16s19s28s31;s16s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s7s8s9;s12;s21s38;s38;s36;s2s12;s28;/rC:2.5208,-2.6951,-4.3296;.0473,-3.3617,-3.2451;-.6607,-4.7759,-5.6437;-.3245,-2.0208,-5.6752;1.8759,-5.1267,-4.1147;2.8895,-7.5987,-5.0553;.8154,-6.6805,-1.9123;.1786,-7.4813,-4.5557;2.1802,-8.7059,-2.7357;3.5525,-6.1435,-2.712;4.639,-4.3549,-4.613;2.0331,-3.5584,-1.8363;4.1377,-10.4786,-2.6867;1.6449,-10.9628,-1.1194;2.1328,.0628,-4.8744;4.8583,-4.4789,-1.6925;6.9913,-3.3184,-.2104;3.5268,-4.2219,-3.2416;6.1606,-6.2349,-.0573;2.9279,-9.7031,-1.1152;2.2039,-8.3334,.0101;1.2905,-7.2334,-1.2467;4.3111,-2.3656,-2.7052;4.0782,-10.4572,.0786;6.4513,-3.8005,-3.5514;6.5102,-.8782,-1.4292;1.7,-1.1458,-2.2163;6.4709,-6.794,-2.8934;.9069,-1.4141,-2.733;5.4184,-1.5812,-4.7553;4.5966,-8.1915,-1.2647;3.863,-9.8972,-3.3876;4.7744,-.9692,-5.1751;2.6244,-3.4616,-6.1194;6.9482,-3.0851,-3.1023;4.4448,-2.2881,-.0091;1.7954,-3.7229,-6.5804;3.2907,-6.1208,.0745;3.9227,.3259,-2.7339;5.1371,-6.5049,-1.4634;5.9473,-2.55,-1.4263;3.2558,-.8646,-3.8783;.4411,-3.5146,-5.0751;1.7259,-7.0923,-3.7647;1.9845,-2.4179,-1.894;2.7652,-7.1767,.0163;2.7787,-5.5445,-.536;3.6377,-2.5089,-.5185;1.0594,-3.6073,-2.5046;6.1659,-7.7341,-2.8922;/R:/0/N:43,44,40,42,41,20,18,37,3,4,7,6,8,28,19,27,33,15,39,35,36,17,26,13,14,24,11,38,2,9,31,5,10,1,21,12,16,23,46,49/E:(9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:7.7,9.1,10.1,12.1,13.1,15.1,18.1,19.1,22.1,23.1,25.1,26.1,27.1,36.3,37.3,38.3,39.2,40.2</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">-13.43510979</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04487818</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">0.01245449</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">0.04487818</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01245449</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10462447</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">0.02335544</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>
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                                 x3="2.519268"
                                 y3="-2.699342"
                                 z3="-4.32719"/>
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                                 y3="-3.386041"
                                 z3="-3.242855"/>
                           <atom elementType="O"
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                                 y3="-4.77878"
                                 z3="-5.653061"/>
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                                 x3="-0.309218"
                                 y3="-2.019457"
                                 z3="-5.660448"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.894809"
                                 y3="-5.130855"
                                 z3="-4.117588"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.942274"
                                 y3="-7.603418"
                                 z3="-5.039663"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.778298"
                                 y3="-6.647501"
                                 z3="-1.960345"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.212212"
                                 y3="-7.48655"
                                 z3="-4.584748"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.179456"
                                 y3="-8.708104"
                                 z3="-2.743292"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.553627"
                                 y3="-6.1384"
                                 z3="-2.694269"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.656862"
                                 y3="-4.352076"
                                 z3="-4.600117"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.029571"
                                 y3="-3.560259"
                                 z3="-1.81933"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.103442"
                                 y3="-10.48608"
                                 z3="-2.705664"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.617735"
                                 y3="-10.952315"
                                 z3="-1.08915"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.143702"
                                 y3="0.063577"
                                 z3="-4.880659"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.870198"
                                 y3="-4.472535"
                                 z3="-1.689583"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.0300"
                                 y3="-3.309674"
                                 z3="-0.239542"/>
                           <atom elementType="Mo"
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                                 x3="3.532806"
                                 y3="-4.220126"
                                 z3="-3.235841"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.150658"
                                 y3="-6.220919"
                                 z3="-0.016616"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.915757"
                                 y3="-9.717769"
                                 z3="-1.115908"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.221723"
                                 y3="-8.344256"
                                 z3="0.012691"/>
                           <atom elementType="H"
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                                 x3="1.193222"
                                 y3="-7.23434"
                                 z3="-1.284452"/>
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                                 x3="4.311154"
                                 y3="-2.366297"
                                 z3="-2.699632"/>
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                                 id="a24"
                                 x3="4.079071"
                                 y3="-10.495374"
                                 z3="0.037551"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.346717"
                                 y3="-3.717448"
                                 z3="-3.618147"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.545829"
                                 y3="-0.867829"
                                 z3="-1.460426"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.694805"
                                 y3="-1.149784"
                                 z3="-2.224006"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.488705"
                                 y3="-6.797106"
                                 z3="-2.866931"/>
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                                 id="a29"
                                 x3="0.904545"
                                 y3="-1.428656"
                                 z3="-2.738926"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.401279"
                                 y3="-1.620667"
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                                 id="a31"
                                 x3="4.601278"
                                 y3="-8.186348"
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                                 id="a32"
                                 x3="3.822726"
                                 y3="-9.865624"
                                 z3="-3.40749"/>
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                                 id="a33"
                                 x3="4.778407"
                                 y3="-0.984496"
                                 z3="-5.151156"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.627252"
                                 y3="-3.479596"
                                 z3="-6.125041"/>
                           <atom elementType="O"
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                                 x3="6.912447"
                                 y3="-3.077696"
                                 z3="-3.131324"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.481395"
                                 y3="-2.256805"
                                 z3="-0.011778"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.797506"
                                 y3="-3.742357"
                                 z3="-6.58345"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.294915"
                                 y3="-6.133074"
                                 z3="0.094369"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.906946"
                                 y3="0.330148"
                                 z3="-2.721611"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.135898"
                                 y3="-6.494305"
                                 z3="-1.436599"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.963873"
                                 y3="-2.533508"
                                 z3="-1.428893"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.251452"
                                 y3="-0.865144"
                                 z3="-3.866873"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.446109"
                                 y3="-3.521322"
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                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.750259"
                                 y3="-7.098702"
                                 z3="-3.776926"/>
                           <atom elementType="H"
                                 id="a45"
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                                 y3="-2.431083"
                                 z3="-1.888705"/>
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                                 id="a46"
                                 x3="2.78118"
                                 y3="-7.178114"
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                                 id="a47"
                                 x3="2.770673"
                                 y3="-5.560613"
                                 z3="-0.509669"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.666398"
                                 y3="-2.485129"
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                           <atom elementType="H"
                                 id="a49"
                                 x3="1.061897"
                                 y3="-3.622449"
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                                 id="a50"
                                 x3="6.19095"
                                 y3="-7.733899"
                                 z3="-2.895821"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
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                           <bond atomRefs2="a3 a43" order="S"/>
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                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
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                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
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                           <bond atomRefs2="a11 a18" order="S"/>
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                           <bond atomRefs2="a12 a18" order="S"/>
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                           <bond atomRefs2="a14 a20" order="S"/>
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                           <bond atomRefs2="a16 a18" order="S"/>
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                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
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                           <bond atomRefs2="a20 a21" order="S"/>
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                           <bond atomRefs2="a27 a29" order="S"/>
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                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
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                           <bond atomRefs2="a34 a37" order="S"/>
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                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.2H2O2.8H2O.19O/c;;;;;;;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;2*1H;8*1H2;;;;;;;;;;;;;;;;;;;/q;2*+1;4*+2;2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH12Mo7O31/c8-1(9,10)29-40-36-7(27)32-2(11,12,13)30-6(24,25,26,35-39-28)31-3(14,15,33-7)37(7)5(20,21,22,23)38(7)4(16,17,18,19)34-7/h8,11,14,16-17,20-21,24,28,36H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;40;44;20;41;42;43;12,2,49;38,21,46;7;13;35;27;28;33;37;36;1;3;4;5;6;8;9;10;11;14;15;16;17;19;23;24;26;31;39/CRV:;;;;;;;2*2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOOO1O1OO1OO1OOO1O3OO1O1O3O1MoO1MoOHO3O1HO1OOHHOHOHOOOOO1MoMoMoMoMoHH2HHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;s20;s13;s30;;s25;;s34;;;s10s16s19s28s31;s16s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s7s8s9;s12;s21s38;s38;s36;s2s12;s28;/rC:2.5193,-2.6993,-4.3272;.0486,-3.386,-3.2429;-.655,-4.7788,-5.6531;-.3092,-2.0195,-5.6604;1.8948,-5.1309,-4.1176;2.9423,-7.6034,-5.0397;.7783,-6.6475,-1.9603;.2122,-7.4866,-4.5847;2.1795,-8.7081,-2.7433;3.5536,-6.1384,-2.6943;4.6569,-4.3521,-4.6001;2.0296,-3.5603,-1.8193;4.1034,-10.4861,-2.7057;1.6177,-10.9523,-1.0892;2.1437,.0636,-4.8807;4.8702,-4.4725,-1.6896;7.03,-3.3097,-.2395;3.5328,-4.2201,-3.2358;6.1507,-6.2209,-.0166;2.9158,-9.7178,-1.1159;2.2217,-8.3443,.0127;1.1932,-7.2343,-1.2845;4.3112,-2.3663,-2.6996;4.0791,-10.4954,.0376;6.3467,-3.7174,-3.6181;6.5458,-.8678,-1.4604;1.6948,-1.1498,-2.224;6.4887,-6.7971,-2.8669;.9045,-1.4287,-2.7389;5.4013,-1.6207,-4.7345;4.6013,-8.1863,-1.2572;3.8227,-9.8656,-3.4075;4.7784,-.9845,-5.1512;2.6273,-3.4796,-6.125;6.9124,-3.0777,-3.1313;4.4814,-2.2568,-.0118;1.7975,-3.7424,-6.5835;3.2949,-6.1331,.0944;3.9069,.3301,-2.7216;5.1359,-6.4943,-1.4366;5.9639,-2.5335,-1.4289;3.2515,-.8651,-3.8669;.4461,-3.5213,-5.0702;1.7503,-7.0987,-3.7769;1.9844,-2.4311,-1.8887;2.7812,-7.1781,.0425;2.7707,-5.5606,-.5097;3.6664,-2.4851,-.5051;1.0619,-3.6224,-2.479;6.1909,-7.7339,-2.8958;/R:/0/N:43,44,40,42,41,20,18,37,3,4,7,6,8,28,19,27,33,15,39,35,36,17,26,13,14,24,11,38,2,9,31,5,10,1,21,12,16,23,46,49/E:(9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:7.7,9.1,10.1,12.1,13.1,15.1,18.1,19.1,22.1,23.1,25.1,26.1,27.1,36.3,37.3,38.3,39.2,40.2</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">-13.44351738</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02758867</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">0.00946691</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">0.02758867</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00946691</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07505669</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">0.01905074</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="O"
                                 id="a1"
                                 x3="2.514907"
                                 y3="-2.703632"
                                 z3="-4.322216"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.048312"
                                 y3="-3.412843"
                                 z3="-3.232642"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.656239"
                                 y3="-4.778135"
                                 z3="-5.655085"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.302526"
                                 y3="-2.016904"
                                 z3="-5.635581"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.911753"
                                 y3="-5.134919"
                                 z3="-4.1204"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.984783"
                                 y3="-7.586852"
                                 z3="-5.050622"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.807968"
                                 y3="-6.643517"
                                 z3="-1.971119"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.246623"
                                 y3="-7.496623"
                                 z3="-4.613527"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.179424"
                                 y3="-8.710991"
                                 z3="-2.755907"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.557641"
                                 y3="-6.134822"
                                 z3="-2.685084"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.675285"
                                 y3="-4.347318"
                                 z3="-4.591581"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.028052"
                                 y3="-3.569225"
                                 z3="-1.804458"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.073093"
                                 y3="-10.490466"
                                 z3="-2.707541"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.581368"
                                 y3="-10.942718"
                                 z3="-1.070642"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.146458"
                                 y3="0.06345"
                                 z3="-4.879269"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.881578"
                                 y3="-4.468938"
                                 z3="-1.690834"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.071909"
                                 y3="-3.304713"
                                 z3="-0.277397"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.539259"
                                 y3="-4.219659"
                                 z3="-3.234213"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.12367"
                                 y3="-6.211898"
                                 z3="0.022956"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.892874"
                                 y3="-9.725813"
                                 z3="-1.112591"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.202572"
                                 y3="-8.342016"
                                 z3="-0.006381"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.236127"
                                 y3="-7.226181"
                                 z3="-1.301388"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.308955"
                                 y3="-2.368198"
                                 z3="-2.695111"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.063402"
                                 y3="-10.508007"
                                 z3="0.024682"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.27166"
                                 y3="-3.655651"
                                 z3="-3.668262"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.578116"
                                 y3="-0.859654"
                                 z3="-1.491782"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.686797"
                                 y3="-1.15902"
                                 z3="-2.227146"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.50551"
                                 y3="-6.804405"
                                 z3="-2.83132"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.900974"
                                 y3="-1.449958"
                                 z3="-2.742212"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.385965"
                                 y3="-1.641156"
                                 z3="-4.713279"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.596428"
                                 y3="-8.179543"
                                 z3="-1.245117"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.787227"
                                 y3="-9.865295"
                                 z3="-3.39342"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.776766"
                                 y3="-0.989706"
                                 z3="-5.126904"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.623701"
                                 y3="-3.484166"
                                 z3="-6.124414"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.884294"
                                 y3="-3.074112"
                                 z3="-3.160949"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.518648"
                                 y3="-2.234735"
                                 z3="-0.018325"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.793835"
                                 y3="-3.749369"
                                 z3="-6.580352"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.267628"
                                 y3="-6.12934"
                                 z3="0.075988"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.887719"
                                 y3="0.33246"
                                 z3="-2.70386"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.129336"
                                 y3="-6.486847"
                                 z3="-1.412467"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.981687"
                                 y3="-2.520235"
                                 z3="-1.437303"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.242354"
                                 y3="-0.865396"
                                 z3="-3.852001"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.445872"
                                 y3="-3.526967"
                                 z3="-5.057981"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.777452"
                                 y3="-7.107179"
                                 z3="-3.792835"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.984183"
                                 y3="-2.450825"
                                 z3="-1.881007"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.761956"
                                 y3="-7.165617"
                                 z3="0.028213"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.743791"
                                 y3="-5.564866"
                                 z3="-0.536003"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.696474"
                                 y3="-2.467815"
                                 z3="-0.497419"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.069219"
                                 y3="-3.647255"
                                 z3="-2.456727"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.213203"
                                 y3="-7.740906"
                                 z3="-2.889815"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.2H2O2.8H2O.19O/c;;;;;;;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;2*1H;8*1H2;;;;;;;;;;;;;;;;;;;/q;2*+1;4*+2;2*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH12Mo7O31/c8-1(9,10)29-40-36-7(27)32-2(11,12,13)30-6(24,25,26,35-39-28)31-3(14,15,33-7)37(7)5(20,21,22,23)38(7)4(16,17,18,19)34-7/h8,11,14,16-17,20-21,24,28,36H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;40;44;20;41;42;43;12,2,49;38,21,46;7;13;35;27;28;33;37;36;1;3;4;5;6;8;9;10;11;14;15;16;17;19;23;24;26;31;39/CRV:;;;;;;;2*2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOOO1O1OO1OO1OOO1O3OO1O1O3O1MoO1MoOHO3O1HO1OOHHOHOHOOOOO1MoMoMoMoMoHH2HHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;s20;s13;s30;;s25;;s34;;;s10s16s19s28s31;s16s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s7s8s9;s12;s21s38;s38;s36;s2s12;s28;/rC:2.5149,-2.7036,-4.3222;.0483,-3.4128,-3.2326;-.6562,-4.7781,-5.6551;-.3025,-2.0169,-5.6356;1.9118,-5.1349,-4.1204;2.9848,-7.5869,-5.0506;.808,-6.6435,-1.9711;.2466,-7.4966,-4.6135;2.1794,-8.711,-2.7559;3.5576,-6.1348,-2.6851;4.6753,-4.3473,-4.5916;2.0281,-3.5692,-1.8045;4.0731,-10.4905,-2.7075;1.5814,-10.9427,-1.0706;2.1465,.0635,-4.8793;4.8816,-4.4689,-1.6908;7.0719,-3.3047,-.2774;3.5393,-4.2197,-3.2342;6.1237,-6.2119,.023;2.8929,-9.7258,-1.1126;2.2026,-8.342,-.0064;1.2361,-7.2262,-1.3014;4.309,-2.3682,-2.6951;4.0634,-10.508,.0247;6.2717,-3.6557,-3.6683;6.5781,-.8597,-1.4918;1.6868,-1.159,-2.2271;6.5055,-6.8044,-2.8313;.901,-1.45,-2.7422;5.386,-1.6412,-4.7133;4.5964,-8.1795,-1.2451;3.7872,-9.8653,-3.3934;4.7768,-.9897,-5.1269;2.6237,-3.4842,-6.1244;6.8843,-3.0741,-3.1609;4.5186,-2.2347,-.0183;1.7938,-3.7494,-6.5804;3.2676,-6.1293,.076;3.8877,.3325,-2.7039;5.1293,-6.4868,-1.4125;5.9817,-2.5202,-1.4373;3.2424,-.8654,-3.852;.4459,-3.527,-5.058;1.7775,-7.1072,-3.7928;1.9842,-2.4508,-1.881;2.762,-7.1656,.0282;2.7438,-5.5649,-.536;3.6965,-2.4678,-.4974;1.0692,-3.6473,-2.4567;6.2132,-7.7409,-2.8898;/R:/0/N:43,44,40,42,41,20,18,37,3,4,7,6,8,28,19,27,33,15,39,35,36,17,26,13,14,24,11,38,2,9,31,5,10,1,21,12,16,23,46,49/E:(9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:7.7,9.1,10.1,12.1,13.1,15.1,18.1,19.1,22.1,23.1,25.1,26.1,27.1,36.3,37.3,38.3,39.2,40.2</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">-13.44925676</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02459132</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">0.00887184</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">0.02459132</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00887184</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30199994</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">0.09233088</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="O"
                                 id="a1"
                                 x3="2.486792"
                                 y3="-2.733277"
                                 z3="-4.292482"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.050014"
                                 y3="-3.555871"
                                 z3="-3.187522"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.664235"
                                 y3="-4.778693"
                                 z3="-5.667547"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.257478"
                                 y3="-2.013675"
                                 z3="-5.518757"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.008609"
                                 y3="-5.152881"
                                 z3="-4.142636"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.220443"
                                 y3="-7.51884"
                                 z3="-5.058019"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.850725"
                                 y3="-6.568155"
                                 z3="-2.090486"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.432322"
                                 y3="-7.541028"
                                 z3="-4.77305"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.170433"
                                 y3="-8.728014"
                                 z3="-2.827908"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.575684"
                                 y3="-6.114557"
                                 z3="-2.63715"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.783779"
                                 y3="-4.324126"
                                 z3="-4.546803"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.014376"
                                 y3="-3.635616"
                                 z3="-1.726615"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.899713"
                                 y3="-10.514283"
                                 z3="-2.703249"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.39286"
                                 y3="-10.861533"
                                 z3="-0.997328"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.150868"
                                 y3="0.052454"
                                 z3="-4.876955"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.942366"
                                 y3="-4.44845"
                                 z3="-1.70357"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.291249"
                                 y3="-3.264199"
                                 z3="-0.512406"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.57695"
                                 y3="-4.219658"
                                 z3="-3.234063"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.994958"
                                 y3="-6.147851"
                                 z3="0.216498"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.777584"
                                 y3="-9.74747"
                                 z3="-1.089346"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.149878"
                                 y3="-8.322289"
                                 z3="-0.07452"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.19878"
                                 y3="-7.210122"
                                 z3="-1.435326"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.288782"
                                 y3="-2.380028"
                                 z3="-2.676625"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.963318"
                                 y3="-10.605212"
                                 z3="-0.060605"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.96966"
                                 y3="-3.413724"
                                 z3="-3.837259"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.732544"
                                 y3="-0.806031"
                                 z3="-1.666114"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.645044"
                                 y3="-1.217872"
                                 z3="-2.241288"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.588768"
                                 y3="-6.807357"
                                 z3="-2.638338"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.889353"
                                 y3="-1.588119"
                                 z3="-2.751423"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.315134"
                                 y3="-1.700358"
                                 z3="-4.603905"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.596205"
                                 y3="-8.145534"
                                 z3="-1.19001"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.582503"
                                 y3="-9.850178"
                                 z3="-3.350721"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.752762"
                                 y3="-1.001393"
                                 z3="-5.006012"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.605531"
                                 y3="-3.509604"
                                 z3="-6.117285"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.742045"
                                 y3="-3.075719"
                                 z3="-3.299079"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.719788"
                                 y3="-2.125561"
                                 z3="-0.074506"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.779383"
                                 y3="-3.789818"
                                 z3="-6.567792"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.204254"
                                 y3="-6.116519"
                                 z3="0.028862"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.761785"
                                 y3="0.34131"
                                 z3="-2.606198"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.110081"
                                 y3="-6.438593"
                                 z3="-1.29729"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.077038"
                                 y3="-2.441004"
                                 z3="-1.498147"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.179158"
                                 y3="-0.869392"
                                 z3="-3.771087"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.44675"
                                 y3="-3.56337"
                                 z3="-4.999366"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.914671"
                                 y3="-7.1491"
                                 z3="-3.870353"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.986557"
                                 y3="-2.580878"
                                 z3="-1.832514"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.732094"
                                 y3="-7.090567"
                                 z3="-0.010673"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.656876"
                                 y3="-5.598958"
                                 z3="-0.607544"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.870208"
                                 y3="-2.390907"
                                 z3="-0.484446"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.10298"
                                 y3="-3.772875"
                                 z3="-2.31441"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.368103"
                                 y3="-7.733001"
                                 z3="-2.879282"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH9Mo6O26.HMoO4.H2O/c7-1(8,9,10)27-3(15,16,17)28-6(25,26,29-4(18,19,20)30-6)31-5(21,22,23,24)32(6)2(11,12,13)14;2-1(3,4)5;/h7,11-12,15,18,21-22H,25H2;2H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1OO1OO1OOO1O3OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4868,-2.7333,-4.2925;.05,-3.5559,-3.1875;-.6642,-4.7787,-5.6675;-.2575,-2.0137,-5.5188;2.0086,-5.1529,-4.1426;3.2204,-7.5188,-5.058;.8507,-6.5682,-2.0905;.4323,-7.541,-4.773;2.1704,-8.728,-2.8279;3.5757,-6.1146,-2.6372;4.7838,-4.3241,-4.5468;2.0144,-3.6356,-1.7266;3.8997,-10.5143,-2.7032;1.3929,-10.8615,-.9973;2.1509,.0525,-4.877;4.9424,-4.4485,-1.7036;7.2912,-3.2642,-.5124;3.577,-4.2197,-3.2341;5.995,-6.1479,.2165;2.7776,-9.7475,-1.0893;2.1499,-8.3223,-.0745;1.1988,-7.2101,-1.4353;4.2888,-2.38,-2.6766;3.9633,-10.6052,-.0606;5.9697,-3.4137,-3.8373;6.7325,-.806,-1.6661;1.645,-1.2179,-2.2413;6.5888,-6.8074,-2.6383;.8894,-1.5881,-2.7514;5.3151,-1.7004,-4.6039;4.5962,-8.1455,-1.19;3.5825,-9.8502,-3.3507;4.7528,-1.0014,-5.006;2.6055,-3.5096,-6.1173;6.742,-3.0757,-3.2991;4.7198,-2.1256,-.0745;1.7794,-3.7898,-6.5678;3.2043,-6.1165,.0289;3.7618,.3413,-2.6062;5.1101,-6.4386,-1.2973;6.077,-2.441,-1.4981;3.1792,-.8694,-3.7711;.4467,-3.5634,-4.9994;1.9147,-7.1491,-3.8704;1.9866,-2.5809,-1.8325;2.7321,-7.0906,-.0107;2.6569,-5.599,-.6075;3.8702,-2.3909,-.4844;1.103,-3.7729,-2.3144;6.3681,-7.733,-2.8793;/R:/0/N:20,41,44,40,42,18,13,14,21,24,35,36,17,26,7,6,8,28,19,31,27,33,15,39,12,11,9,5,10,16,1,23;43,37,2,3,4;38/E:(8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)(23,24)(29,30);(3,4,5);/CRV:6.7,8.1,9.1,10.1,13.1,14.1,16.1,17.1,19.1,20.1,23.1,24.1,25.3,26.1,32.3;3.1,4.1,5.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.46483095</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02595071</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">0.00747415</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">0.02595071</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00747415</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17512963</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">0.03048267</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="O"
                                 id="a1"
                                 x3="2.467235"
                                 y3="-2.733327"
                                 z3="-4.284677"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.041948"
                                 y3="-3.568057"
                                 z3="-3.164944"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.694387"
                                 y3="-4.757652"
                                 z3="-5.655468"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.270694"
                                 y3="-1.994543"
                                 z3="-5.474133"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.007893"
                                 y3="-5.147819"
                                 z3="-4.152192"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.237261"
                                 y3="-7.49087"
                                 z3="-5.07142"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.860492"
                                 y3="-6.561613"
                                 z3="-2.096981"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.449939"
                                 y3="-7.541298"
                                 z3="-4.804558"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.169676"
                                 y3="-8.727963"
                                 z3="-2.843799"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.572569"
                                 y3="-6.108943"
                                 z3="-2.644409"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.772164"
                                 y3="-4.325617"
                                 z3="-4.570888"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.019755"
                                 y3="-3.65182"
                                 z3="-1.707333"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.919004"
                                 y3="-10.561142"
                                 z3="-2.647264"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.367402"
                                 y3="-10.875115"
                                 z3="-1.010508"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.131035"
                                 y3="0.048963"
                                 z3="-4.877156"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.951058"
                                 y3="-4.447764"
                                 z3="-1.727807"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.297946"
                                 y3="-3.243169"
                                 z3="-0.526989"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.575399"
                                 y3="-4.219178"
                                 z3="-3.250811"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.964782"
                                 y3="-6.129362"
                                 z3="0.231538"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.753645"
                                 y3="-9.758256"
                                 z3="-1.086188"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.119137"
                                 y3="-8.314535"
                                 z3="-0.110641"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.20405"
                                 y3="-7.214566"
                                 z3="-1.450374"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.27941"
                                 y3="-2.38214"
                                 z3="-2.69254"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.932512"
                                 y3="-10.55248"
                                 z3="0.001821"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.14479"
                                 y3="-3.57399"
                                 z3="-3.800786"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.73889"
                                 y3="-0.787163"
                                 z3="-1.681313"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.636477"
                                 y3="-1.218225"
                                 z3="-2.231744"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.593576"
                                 y3="-6.797499"
                                 z3="-2.607039"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.888733"
                                 y3="-1.614198"
                                 z3="-2.735275"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.320408"
                                 y3="-1.625353"
                                 z3="-4.599496"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.590241"
                                 y3="-8.140826"
                                 z3="-1.186962"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.612438"
                                 y3="-9.923557"
                                 z3="-3.328519"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.724159"
                                 y3="-0.958259"
                                 z3="-5.004168"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.57547"
                                 y3="-3.503072"
                                 z3="-6.11451"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.842512"
                                 y3="-3.087245"
                                 z3="-3.275268"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.720496"
                                 y3="-2.139334"
                                 z3="-0.111958"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.74619"
                                 y3="-3.775801"
                                 z3="-6.563703"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.187432"
                                 y3="-6.09687"
                                 z3="-0.003632"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.73188"
                                 y3="0.3475"
                                 z3="-2.589337"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.102571"
                                 y3="-6.428171"
                                 z3="-1.294829"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.088624"
                                 y3="-2.425577"
                                 z3="-1.522791"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.152071"
                                 y3="-0.862902"
                                 z3="-3.755983"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.426673"
                                 y3="-3.555165"
                                 z3="-4.977516"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.923293"
                                 y3="-7.153409"
                                 z3="-3.885704"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.994912"
                                 y3="-2.602744"
                                 z3="-1.810634"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.714872"
                                 y3="-7.066137"
                                 z3="-0.048814"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.643501"
                                 y3="-5.588049"
                                 z3="-0.651678"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.877438"
                                 y3="-2.417948"
                                 z3="-0.52775"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.120626"
                                 y3="-3.799197"
                                 z3="-2.28777"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.400542"
                                 y3="-7.717039"
                                 z3="-2.887752"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH10Mo7O30.H2O/c8-1(9,10,11)32-4(20,21,22)33-7(30,31,34-5(23,24,25)35-7)36(2(12,13,14)15)6(26,27,28,29)37(7)3(16,17,18)19;/h8,12-13,16,20,23,26-27H,30H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1O3OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4672,-2.7333,-4.2847;.0419,-3.5681,-3.1649;-.6944,-4.7577,-5.6555;-.2707,-1.9945,-5.4741;2.0079,-5.1478,-4.1522;3.2373,-7.4909,-5.0714;.8605,-6.5616,-2.097;.4499,-7.5413,-4.8046;2.1697,-8.728,-2.8438;3.5726,-6.1089,-2.6444;4.7722,-4.3256,-4.5709;2.0198,-3.6518,-1.7073;3.919,-10.5611,-2.6473;1.3674,-10.8751,-1.0105;2.131,.049,-4.8772;4.9511,-4.4478,-1.7278;7.2979,-3.2432,-.527;3.5754,-4.2192,-3.2508;5.9648,-6.1294,.2315;2.7536,-9.7583,-1.0862;2.1191,-8.3145,-.1106;1.2041,-7.2146,-1.4504;4.2794,-2.3821,-2.6925;3.9325,-10.5525,.0018;6.1448,-3.574,-3.8008;6.7389,-.7872,-1.6813;1.6365,-1.2182,-2.2317;6.5936,-6.7975,-2.607;.8887,-1.6142,-2.7353;5.3204,-1.6254,-4.5995;4.5902,-8.1408,-1.187;3.6124,-9.9236,-3.3285;4.7242,-.9583,-5.0042;2.5755,-3.5031,-6.1145;6.8425,-3.0872,-3.2753;4.7205,-2.1393,-.112;1.7462,-3.7758,-6.5637;3.1874,-6.0969,-.0036;3.7319,.3475,-2.5893;5.1026,-6.4282,-1.2948;6.0886,-2.4256,-1.5228;3.1521,-.8629,-3.756;.4267,-3.5552,-4.9775;1.9233,-7.1534,-3.8857;1.9949,-2.6027,-1.8106;2.7149,-7.0661,-.0488;2.6435,-5.588,-.6517;3.8774,-2.4179,-.5278;1.1206,-3.7992,-2.2878;6.4005,-7.717,-2.8878;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,12,11,9,5,10,16,23,1;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(34,35);/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.3,31.1,36.3,37.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.47115459</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03233001</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">0.00665790</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">0.03233001</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00665790</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04175456</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">0.01489572</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>
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                                 id="a1"
                                 x3="2.463396"
                                 y3="-2.739726"
                                 z3="-4.276891"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.037985"
                                 y3="-3.579593"
                                 z3="-3.162578"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.697732"
                                 y3="-4.74722"
                                 z3="-5.663361"/>
                           <atom elementType="O"
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                                 x3="-0.264399"
                                 y3="-1.985984"
                                 z3="-5.454408"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.01795"
                                 y3="-5.150457"
                                 z3="-4.161393"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.258162"
                                 y3="-7.490356"
                                 z3="-5.072649"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.845986"
                                 y3="-6.564045"
                                 z3="-2.116508"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.472423"
                                 y3="-7.544238"
                                 z3="-4.83421"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.167634"
                                 y3="-8.734951"
                                 z3="-2.850623"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.577269"
                                 y3="-6.111514"
                                 z3="-2.644225"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.780549"
                                 y3="-4.339312"
                                 z3="-4.57657"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.023304"
                                 y3="-3.670989"
                                 z3="-1.694627"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.894315"
                                 y3="-10.551596"
                                 z3="-2.643839"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.35076"
                                 y3="-10.8725"
                                 z3="-1.014545"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.145081"
                                 y3="0.045902"
                                 z3="-4.882753"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.958649"
                                 y3="-4.452609"
                                 z3="-1.739205"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.322576"
                                 y3="-3.233788"
                                 z3="-0.551223"/>
                           <atom elementType="Mo"
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                                 x3="3.582699"
                                 y3="-4.225471"
                                 z3="-3.261494"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.94988"
                                 y3="-6.115295"
                                 z3="0.248626"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.741339"
                                 y3="-9.757834"
                                 z3="-1.072576"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.109659"
                                 y3="-8.310273"
                                 z3="-0.106008"/>
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                                 id="a22"
                                 x3="1.162295"
                                 y3="-7.236798"
                                 z3="-1.474636"/>
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                                 x3="4.276969"
                                 y3="-2.387613"
                                 z3="-2.695686"/>
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                                 id="a24"
                                 x3="3.900353"
                                 y3="-10.563744"
                                 z3="0.029487"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.103291"
                                 y3="-3.553148"
                                 z3="-3.81947"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.735446"
                                 y3="-0.778462"
                                 z3="-1.709669"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.628838"
                                 y3="-1.223903"
                                 z3="-2.233728"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.607848"
                                 y3="-6.78237"
                                 z3="-2.573725"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.892629"
                                 y3="-1.644779"
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                           <atom elementType="H"
                                 id="a30"
                                 x3="5.323306"
                                 y3="-1.622163"
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                           <atom elementType="O"
                                 id="a31"
                                 x3="4.598724"
                                 y3="-8.136631"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="3.586675"
                                 y3="-9.919651"
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                           <atom elementType="O"
                                 id="a33"
                                 x3="4.724401"
                                 y3="-0.95892"
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                           <atom elementType="H"
                                 id="a34"
                                 x3="2.573487"
                                 y3="-3.500048"
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                           <atom elementType="O"
                                 id="a35"
                                 x3="6.810017"
                                 y3="-3.059724"
                                 z3="-3.315913"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.753767"
                                 y3="-2.146418"
                                 z3="-0.10763"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.743698"
                                 y3="-3.767459"
                                 z3="-6.565249"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.189765"
                                 y3="-6.082687"
                                 z3="-0.005648"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.721995"
                                 y3="0.344565"
                                 z3="-2.571468"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.104715"
                                 y3="-6.423225"
                                 z3="-1.28476"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.102738"
                                 y3="-2.421265"
                                 z3="-1.538788"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.143289"
                                 y3="-0.864686"
                                 z3="-3.740771"/>
                           <atom elementType="Mo"
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                                 x3="0.426749"
                                 y3="-3.554362"
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                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.935593"
                                 y3="-7.163754"
                                 z3="-3.894986"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.000806"
                                 y3="-2.627352"
                                 z3="-1.796216"/>
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                                 id="a46"
                                 x3="2.718181"
                                 y3="-7.047366"
                                 z3="-0.045288"/>
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                                 x3="2.644932"
                                 y3="-5.58086"
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                                 id="a48"
                                 x3="3.903552"
                                 y3="-2.41249"
                                 z3="-0.515808"/>
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                                 id="a49"
                                 x3="1.134389"
                                 y3="-3.82486"
                                 z3="-2.272547"/>
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                                 id="a50"
                                 x3="6.442114"
                                 y3="-7.696476"
                                 z3="-2.886712"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
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                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
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                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
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                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
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                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH10Mo7O30.H2O/c8-1(9,10,11)32-4(20,21,22)33-7(30,31,34-5(23,24,25)35-7)36(2(12,13,14)15)6(26,27,28,29)37(7)3(16,17,18)19;/h8,12-13,16,20,23,26-27H,30H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1O3OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4634,-2.7397,-4.2769;.038,-3.5796,-3.1626;-.6977,-4.7472,-5.6634;-.2644,-1.986,-5.4544;2.0179,-5.1505,-4.1614;3.2582,-7.4904,-5.0726;.846,-6.564,-2.1165;.4724,-7.5442,-4.8342;2.1676,-8.735,-2.8506;3.5773,-6.1115,-2.6442;4.7805,-4.3393,-4.5766;2.0233,-3.671,-1.6946;3.8943,-10.5516,-2.6438;1.3508,-10.8725,-1.0145;2.1451,.0459,-4.8828;4.9586,-4.4526,-1.7392;7.3226,-3.2338,-.5512;3.5827,-4.2255,-3.2615;5.9499,-6.1153,.2486;2.7413,-9.7578,-1.0726;2.1097,-8.3103,-.106;1.1623,-7.2368,-1.4746;4.277,-2.3876,-2.6957;3.9004,-10.5637,.0295;6.1033,-3.5531,-3.8195;6.7354,-.7785,-1.7097;1.6288,-1.2239,-2.2337;6.6078,-6.7824,-2.5737;.8926,-1.6448,-2.7352;5.3233,-1.6222,-4.5766;4.5987,-8.1366,-1.1798;3.5867,-9.9197,-3.3302;4.7244,-.9589,-4.9853;2.5735,-3.5,-6.114;6.81,-3.0597,-3.3159;4.7538,-2.1464,-.1076;1.7437,-3.7675,-6.5652;3.1898,-6.0827,-.0056;3.722,.3446,-2.5715;5.1047,-6.4232,-1.2848;6.1027,-2.4213,-1.5388;3.1433,-.8647,-3.7408;.4267,-3.5544,-4.971;1.9356,-7.1638,-3.895;2.0008,-2.6274,-1.7962;2.7182,-7.0474,-.0453;2.6449,-5.5809,-.6603;3.9036,-2.4125,-.5158;1.1344,-3.8249,-2.2725;6.4421,-7.6965,-2.8867;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,12,11,9,5,10,16,23,1;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(34,35);/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.3,31.1,36.3,37.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.47431939</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02889863</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">0.00590271</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">0.02889863</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00590271</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17932990</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">0.06086131</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="O"
                                 id="a1"
                                 x3="2.434099"
                                 y3="-2.767221"
                                 z3="-4.245035"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.009141"
                                 y3="-3.609012"
                                 z3="-3.143735"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.736788"
                                 y3="-4.687456"
                                 z3="-5.67905"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.251996"
                                 y3="-1.939194"
                                 z3="-5.363898"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.042282"
                                 y3="-5.154248"
                                 z3="-4.201891"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.327754"
                                 y3="-7.472259"
                                 z3="-5.074568"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.805936"
                                 y3="-6.525199"
                                 z3="-2.189015"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.546167"
                                 y3="-7.544061"
                                 z3="-4.951296"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.150387"
                                 y3="-8.759415"
                                 z3="-2.887449"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.586752"
                                 y3="-6.121226"
                                 z3="-2.651028"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.790842"
                                 y3="-4.405012"
                                 z3="-4.631017"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.033163"
                                 y3="-3.76555"
                                 z3="-1.636244"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.875035"
                                 y3="-10.595189"
                                 z3="-2.534441"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.289776"
                                 y3="-10.898515"
                                 z3="-1.058259"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.227956"
                                 y3="0.080953"
                                 z3="-4.873593"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.990355"
                                 y3="-4.475267"
                                 z3="-1.804687"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.416775"
                                 y3="-3.205339"
                                 z3="-0.666138"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.604041"
                                 y3="-4.253045"
                                 z3="-3.321554"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.864166"
                                 y3="-6.058206"
                                 z3="0.31311"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.679288"
                                 y3="-9.777266"
                                 z3="-1.028818"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.035437"
                                 y3="-8.307368"
                                 z3="-0.130241"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.062925"
                                 y3="-7.225471"
                                 z3="-1.548012"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.26701"
                                 y3="-2.407972"
                                 z3="-2.715884"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.752504"
                                 y3="-10.551611"
                                 z3="0.179541"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.070255"
                                 y3="-3.530995"
                                 z3="-3.905181"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.7388"
                                 y3="-0.74885"
                                 z3="-1.800919"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.587925"
                                 y3="-1.262656"
                                 z3="-2.239307"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.652793"
                                 y3="-6.711973"
                                 z3="-2.433926"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.911497"
                                 y3="-1.796518"
                                 z3="-2.722627"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.344232"
                                 y3="-1.572201"
                                 z3="-4.452815"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.614106"
                                 y3="-8.123306"
                                 z3="-1.157111"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.60729"
                                 y3="-10.000272"
                                 z3="-3.270116"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.72064"
                                 y3="-0.950624"
                                 z3="-4.8941"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.537096"
                                 y3="-3.471187"
                                 z3="-6.123775"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.749174"
                                 y3="-2.94517"
                                 z3="-3.469392"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.871258"
                                 y3="-2.180814"
                                 z3="-0.138817"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.702028"
                                 y3="-3.722437"
                                 z3="-6.573178"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.161158"
                                 y3="-6.032137"
                                 z3="-0.049559"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.669317"
                                 y3="0.313875"
                                 z3="-2.473696"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.098051"
                                 y3="-6.402992"
                                 z3="-1.25211"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.167722"
                                 y3="-2.407776"
                                 z3="-1.629527"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.097546"
                                 y3="-0.876775"
                                 z3="-3.666989"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.408487"
                                 y3="-3.539191"
                                 z3="-4.933941"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.966555"
                                 y3="-7.201942"
                                 z3="-3.931347"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.023214"
                                 y3="-2.749295"
                                 z3="-1.728402"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.699519"
                                 y3="-6.974673"
                                 z3="-0.079834"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.624627"
                                 y3="-5.553789"
                                 z3="-0.733538"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.999459"
                                 y3="-2.383959"
                                 z3="-0.535112"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.180844"
                                 y3="-3.934479"
                                 z3="-2.189529"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.621444"
                                 y3="-7.584215"
                                 z3="-2.874602"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH10Mo7O30.H2O/c8-1(9,10,11)32-4(20,21,22)33-7(31,34-5(23,24,25,26)35-7)36(2(12,13,14)15)6(27,28,29,30)37(7)3(16,17,18)19;/h8,12-13,16,20,23,27-28H,24H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4341,-2.7672,-4.245;.0091,-3.609,-3.1437;-.7368,-4.6875,-5.6791;-.252,-1.9392,-5.3639;2.0423,-5.1542,-4.2019;3.3278,-7.4723,-5.0746;.8059,-6.5252,-2.189;.5462,-7.5441,-4.9513;2.1504,-8.7594,-2.8874;3.5868,-6.1212,-2.651;4.7908,-4.405,-4.631;2.0332,-3.7656,-1.6362;3.875,-10.5952,-2.5344;1.2898,-10.8985,-1.0583;2.228,.081,-4.8736;4.9904,-4.4753,-1.8047;7.4168,-3.2053,-.6661;3.604,-4.253,-3.3216;5.8642,-6.0582,.3131;2.6793,-9.7773,-1.0288;2.0354,-8.3074,-.1302;1.0629,-7.2255,-1.548;4.267,-2.408,-2.7159;3.7525,-10.5516,.1795;6.0703,-3.531,-3.9052;6.7388,-.7489,-1.8009;1.5879,-1.2627,-2.2393;6.6528,-6.712,-2.4339;.9115,-1.7965,-2.7226;5.3442,-1.5722,-4.4528;4.6141,-8.1233,-1.1571;3.6073,-10.0003,-3.2701;4.7206,-.9506,-4.8941;2.5371,-3.4712,-6.1238;6.7492,-2.9452,-3.4694;4.8713,-2.1808,-.1388;1.702,-3.7224,-6.5732;3.1612,-6.0321,-.0496;3.6693,.3139,-2.4737;5.0981,-6.403,-1.2521;6.1677,-2.4078,-1.6295;3.0975,-.8768,-3.667;.4085,-3.5392,-4.9339;1.9666,-7.2019,-3.9313;2.0232,-2.7493,-1.7284;2.6995,-6.9747,-.0798;2.6246,-5.5538,-.7335;3.9995,-2.384,-.5351;1.1808,-3.9345,-2.1895;6.6214,-7.5842,-2.8746;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,38,19,31,27,33,15,39,11,9,5,10,16,23,1;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(25,26)(27,28)(29,30)(34,35);/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.3,25.1,26.1,29.1,30.1,31.1,36.3,37.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48103509</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01749911</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">0.00472504</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">0.01749911</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00472504</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06967897</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">0.01659424</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="O"
                                 id="a1"
                                 x3="2.438828"
                                 y3="-2.769243"
                                 z3="-4.244833"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.001983"
                                 y3="-3.573999"
                                 z3="-3.154166"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.731386"
                                 y3="-4.679683"
                                 z3="-5.685429"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.241087"
                                 y3="-1.928488"
                                 z3="-5.392172"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.027652"
                                 y3="-5.149761"
                                 z3="-4.194639"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.276508"
                                 y3="-7.493983"
                                 z3="-5.075694"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.77997"
                                 y3="-6.55846"
                                 z3="-2.161438"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.507889"
                                 y3="-7.531371"
                                 z3="-4.923044"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.136644"
                                 y3="-8.758442"
                                 z3="-2.877796"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.580245"
                                 y3="-6.129586"
                                 z3="-2.656109"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.780131"
                                 y3="-4.418199"
                                 z3="-4.640764"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.034095"
                                 y3="-3.766095"
                                 z3="-1.627867"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.890913"
                                 y3="-10.570908"
                                 z3="-2.549521"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.315887"
                                 y3="-10.922215"
                                 z3="-1.085469"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.233851"
                                 y3="0.065842"
                                 z3="-4.900795"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.986851"
                                 y3="-4.477961"
                                 z3="-1.810365"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.39352"
                                 y3="-3.216748"
                                 z3="-0.646112"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.602024"
                                 y3="-4.257557"
                                 z3="-3.32744"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.879209"
                                 y3="-6.064105"
                                 z3="0.301614"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.691358"
                                 y3="-9.784937"
                                 z3="-1.032597"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.029915"
                                 y3="-8.32568"
                                 z3="-0.118674"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.054122"
                                 y3="-7.254261"
                                 z3="-1.522084"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.265427"
                                 y3="-2.408592"
                                 z3="-2.717065"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.751703"
                                 y3="-10.564438"
                                 z3="0.185635"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.139934"
                                 y3="-3.567419"
                                 z3="-3.897737"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.729663"
                                 y3="-0.754503"
                                 z3="-1.765153"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.576566"
                                 y3="-1.248508"
                                 z3="-2.249051"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.657282"
                                 y3="-6.69338"
                                 z3="-2.439586"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.906704"
                                 y3="-1.801457"
                                 z3="-2.721392"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.357972"
                                 y3="-1.541805"
                                 z3="-4.463934"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.616687"
                                 y3="-8.129034"
                                 z3="-1.164853"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.63656"
                                 y3="-9.965853"
                                 z3="-3.28014"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.720251"
                                 y3="-0.939297"
                                 z3="-4.911553"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.550257"
                                 y3="-3.467114"
                                 z3="-6.124642"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.774117"
                                 y3="-2.92888"
                                 z3="-3.471483"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.851396"
                                 y3="-2.191858"
                                 z3="-0.140458"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.71562"
                                 y3="-3.718029"
                                 z3="-6.574949"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.168509"
                                 y3="-6.039615"
                                 z3="-0.025066"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.670401"
                                 y3="0.315415"
                                 z3="-2.484128"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.105159"
                                 y3="-6.408751"
                                 z3="-1.259944"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.16467"
                                 y3="-2.417973"
                                 z3="-1.635039"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.098313"
                                 y3="-0.876887"
                                 z3="-3.67539"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.411981"
                                 y3="-3.527484"
                                 z3="-4.944619"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.937552"
                                 y3="-7.199231"
                                 z3="-3.912683"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.02772"
                                 y3="-2.740671"
                                 z3="-1.713446"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.705212"
                                 y3="-6.986999"
                                 z3="-0.064273"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.636139"
                                 y3="-5.53757"
                                 z3="-0.694003"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.983902"
                                 y3="-2.365607"
                                 z3="-0.559996"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.174797"
                                 y3="-3.933016"
                                 z3="-2.192523"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.628397"
                                 y3="-7.5641"
                                 z3="-2.879786"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4388,-2.7692,-4.2448;-.002,-3.574,-3.1542;-.7314,-4.6797,-5.6854;-.2411,-1.9285,-5.3922;2.0277,-5.1498,-4.1946;3.2765,-7.494,-5.0757;.78,-6.5585,-2.1614;.5079,-7.5314,-4.923;2.1366,-8.7584,-2.8778;3.5802,-6.1296,-2.6561;4.7801,-4.4182,-4.6408;2.0341,-3.7661,-1.6279;3.8909,-10.5709,-2.5495;1.3159,-10.9222,-1.0855;2.2339,.0658,-4.9008;4.9869,-4.478,-1.8104;7.3935,-3.2167,-.6461;3.602,-4.2576,-3.3274;5.8792,-6.0641,.3016;2.6914,-9.7849,-1.0326;2.0299,-8.3257,-.1187;1.0541,-7.2543,-1.5221;4.2654,-2.4086,-2.7171;3.7517,-10.5644,.1856;6.1399,-3.5674,-3.8977;6.7297,-.7545,-1.7652;1.5766,-1.2485,-2.2491;6.6573,-6.6934,-2.4396;.9067,-1.8015,-2.7214;5.358,-1.5418,-4.4639;4.6167,-8.129,-1.1649;3.6366,-9.9659,-3.2801;4.7203,-.9393,-4.9116;2.5503,-3.4671,-6.1246;6.7741,-2.9289,-3.4715;4.8514,-2.1919,-.1405;1.7156,-3.718,-6.5749;3.1685,-6.0396,-.0251;3.6704,.3154,-2.4841;5.1052,-6.4088,-1.2599;6.1647,-2.418,-1.635;3.0983,-.8769,-3.6754;.412,-3.5275,-4.9446;1.9376,-7.1992,-3.9127;2.0277,-2.7407,-1.7134;2.7052,-6.987,-.0643;2.6361,-5.5376,-.694;3.9839,-2.3656,-.56;1.1748,-3.933,-2.1925;6.6284,-7.5641,-2.8798;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48335916</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01553691</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">0.00414439</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">0.01553691</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00414439</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03346234</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">0.00704994</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="O"
                                 id="a1"
                                 x3="2.439891"
                                 y3="-2.771969"
                                 z3="-4.243544"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.002603"
                                 y3="-3.568194"
                                 z3="-3.155779"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.728895"
                                 y3="-4.679138"
                                 z3="-5.685068"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.232325"
                                 y3="-1.927206"
                                 z3="-5.400097"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.027793"
                                 y3="-5.148548"
                                 z3="-4.191833"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.278111"
                                 y3="-7.48445"
                                 z3="-5.071934"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.789165"
                                 y3="-6.53892"
                                 z3="-2.158816"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.499796"
                                 y3="-7.529211"
                                 z3="-4.915015"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.13066"
                                 y3="-8.757461"
                                 z3="-2.880434"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.575631"
                                 y3="-6.13134"
                                 z3="-2.654175"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.78447"
                                 y3="-4.419048"
                                 z3="-4.639612"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.027792"
                                 y3="-3.773663"
                                 z3="-1.620791"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.894221"
                                 y3="-10.573386"
                                 z3="-2.55021"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.312212"
                                 y3="-10.926374"
                                 z3="-1.084163"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.239269"
                                 y3="0.063467"
                                 z3="-4.901928"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.988493"
                                 y3="-4.477714"
                                 z3="-1.811018"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.398019"
                                 y3="-3.229561"
                                 z3="-0.663475"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.602825"
                                 y3="-4.259049"
                                 z3="-3.328273"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.870186"
                                 y3="-6.067295"
                                 z3="0.309293"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.689632"
                                 y3="-9.793303"
                                 z3="-1.036474"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.025503"
                                 y3="-8.332889"
                                 z3="-0.129987"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.077017"
                                 y3="-7.220799"
                                 z3="-1.511538"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.26235"
                                 y3="-2.410426"
                                 z3="-2.711839"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.758276"
                                 y3="-10.563496"
                                 z3="0.177985"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.129552"
                                 y3="-3.559441"
                                 z3="-3.904669"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.744086"
                                 y3="-0.75648"
                                 z3="-1.763247"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.565608"
                                 y3="-1.25256"
                                 z3="-2.254699"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.662368"
                                 y3="-6.692369"
                                 z3="-2.433261"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.901847"
                                 y3="-1.815849"
                                 z3="-2.724209"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.351073"
                                 y3="-1.552503"
                                 z3="-4.45946"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.614487"
                                 y3="-8.128228"
                                 z3="-1.166293"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.645723"
                                 y3="-9.959068"
                                 z3="-3.274965"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.719083"
                                 y3="-0.941254"
                                 z3="-4.902475"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.553252"
                                 y3="-3.46982"
                                 z3="-6.130222"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.772148"
                                 y3="-2.931049"
                                 z3="-3.475203"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.857823"
                                 y3="-2.182637"
                                 z3="-0.1451"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.718168"
                                 y3="-3.723624"
                                 z3="-6.577428"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.156617"
                                 y3="-6.041668"
                                 z3="-0.029119"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.658798"
                                 y3="0.312801"
                                 z3="-2.474011"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.102294"
                                 y3="-6.408616"
                                 z3="-1.255778"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.16837"
                                 y3="-2.417202"
                                 z3="-1.638316"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.093694"
                                 y3="-0.878683"
                                 z3="-3.668787"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.414324"
                                 y3="-3.526396"
                                 z3="-4.945627"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.934202"
                                 y3="-7.199393"
                                 z3="-3.9105"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.023097"
                                 y3="-2.754955"
                                 z3="-1.705128"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.700369"
                                 y3="-6.98439"
                                 z3="-0.07233"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.626121"
                                 y3="-5.534518"
                                 z3="-0.6951"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.991358"
                                 y3="-2.347301"
                                 z3="-0.570201"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.179026"
                                 y3="-3.94285"
                                 z3="-2.187154"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.63707"
                                 y3="-7.560473"
                                 z3="-2.880642"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4399,-2.772,-4.2435;-.0026,-3.5682,-3.1558;-.7289,-4.6791,-5.6851;-.2323,-1.9272,-5.4001;2.0278,-5.1485,-4.1918;3.2781,-7.4844,-5.0719;.7892,-6.5389,-2.1588;.4998,-7.5292,-4.915;2.1307,-8.7575,-2.8804;3.5756,-6.1313,-2.6542;4.7845,-4.419,-4.6396;2.0278,-3.7737,-1.6208;3.8942,-10.5734,-2.5502;1.3122,-10.9264,-1.0842;2.2393,.0635,-4.9019;4.9885,-4.4777,-1.811;7.398,-3.2296,-.6635;3.6028,-4.259,-3.3283;5.8702,-6.0673,.3093;2.6896,-9.7933,-1.0365;2.0255,-8.3329,-.13;1.077,-7.2208,-1.5115;4.2623,-2.4104,-2.7118;3.7583,-10.5635,.178;6.1296,-3.5594,-3.9047;6.7441,-.7565,-1.7632;1.5656,-1.2526,-2.2547;6.6624,-6.6924,-2.4333;.9018,-1.8158,-2.7242;5.3511,-1.5525,-4.4595;4.6145,-8.1282,-1.1663;3.6457,-9.9591,-3.275;4.7191,-.9413,-4.9025;2.5533,-3.4698,-6.1302;6.7721,-2.931,-3.4752;4.8578,-2.1826,-.1451;1.7182,-3.7236,-6.5774;3.1566,-6.0417,-.0291;3.6588,.3128,-2.474;5.1023,-6.4086,-1.2558;6.1684,-2.4172,-1.6383;3.0937,-.8787,-3.6688;.4143,-3.5264,-4.9456;1.9342,-7.1994,-3.9105;2.0231,-2.755,-1.7051;2.7004,-6.9844,-.0723;2.6261,-5.5345,-.6951;3.9914,-2.3473,-.5702;1.179,-3.9428,-2.1872;6.6371,-7.5605,-2.8806;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48424493</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01514462</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">0.00336959</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">0.01514462</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336959</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06822255</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">0.02199413</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="O"
                                 id="a1"
                                 x3="2.449186"
                                 y3="-2.778155"
                                 z3="-4.241725"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.010684"
                                 y3="-3.521432"
                                 z3="-3.182445"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.705881"
                                 y3="-4.680314"
                                 z3="-5.698429"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.199254"
                                 y3="-1.923481"
                                 z3="-5.461156"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.017286"
                                 y3="-5.141196"
                                 z3="-4.17999"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.235609"
                                 y3="-7.483829"
                                 z3="-5.071892"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.785456"
                                 y3="-6.534668"
                                 z3="-2.134299"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.447385"
                                 y3="-7.511561"
                                 z3="-4.868944"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.103652"
                                 y3="-8.753629"
                                 z3="-2.878364"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.56117"
                                 y3="-6.141501"
                                 z3="-2.653885"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.788482"
                                 y3="-4.426716"
                                 z3="-4.64841"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.006508"
                                 y3="-3.801176"
                                 z3="-1.595307"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.912356"
                                 y3="-10.55587"
                                 z3="-2.559198"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.321443"
                                 y3="-10.946627"
                                 z3="-1.094027"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.255661"
                                 y3="0.062824"
                                 z3="-4.896821"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.988353"
                                 y3="-4.478041"
                                 z3="-1.821753"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.394682"
                                 y3="-3.283624"
                                 z3="-0.708349"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.602976"
                                 y3="-4.266421"
                                 z3="-3.339835"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.858925"
                                 y3="-6.07787"
                                 z3="0.318599"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.695752"
                                 y3="-9.814345"
                                 z3="-1.04505"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.012252"
                                 y3="-8.355693"
                                 z3="-0.152632"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.112828"
                                 y3="-7.187097"
                                 z3="-1.475814"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.252208"
                                 y3="-2.416885"
                                 z3="-2.694978"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.777064"
                                 y3="-10.563885"
                                 z3="0.166632"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.125954"
                                 y3="-3.553757"
                                 z3="-3.929092"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.782431"
                                 y3="-0.77288"
                                 z3="-1.743933"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.524341"
                                 y3="-1.254243"
                                 z3="-2.272699"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.682828"
                                 y3="-6.67592"
                                 z3="-2.422107"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.884734"
                                 y3="-1.862469"
                                 z3="-2.723622"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.345275"
                                 y3="-1.557648"
                                 z3="-4.440461"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.610082"
                                 y3="-8.124714"
                                 z3="-1.175882"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.686107"
                                 y3="-9.911239"
                                 z3="-3.264131"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.720206"
                                 y3="-0.934202"
                                 z3="-4.874449"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.582722"
                                 y3="-3.481397"
                                 z3="-6.153357"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.768373"
                                 y3="-2.924174"
                                 z3="-3.499573"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.871982"
                                 y3="-2.166515"
                                 z3="-0.156349"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.746691"
                                 y3="-3.740293"
                                 z3="-6.594162"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.134368"
                                 y3="-6.039777"
                                 z3="-0.016075"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.629385"
                                 y3="0.300929"
                                 z3="-2.435732"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.102631"
                                 y3="-6.409049"
                                 z3="-1.252552"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.178188"
                                 y3="-2.427195"
                                 z3="-1.656629"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.082197"
                                 y3="-0.881833"
                                 z3="-3.645943"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.430603"
                                 y3="-3.516918"
                                 z3="-4.968832"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.904197"
                                 y3="-7.197984"
                                 z3="-3.891351"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.010297"
                                 y3="-2.795459"
                                 z3="-1.665883"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.695903"
                                 y3="-6.972271"
                                 z3="-0.079551"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.61306"
                                 y3="-5.501945"
                                 z3="-0.662837"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.012547"
                                 y3="-2.279079"
                                 z3="-0.612479"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.173759"
                                 y3="-3.968816"
                                 z3="-2.16483"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.665768"
                                 y3="-7.538456"
                                 z3="-2.882065"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4492,-2.7782,-4.2417;-.0107,-3.5214,-3.1824;-.7059,-4.6803,-5.6984;-.1993,-1.9235,-5.4612;2.0173,-5.1412,-4.18;3.2356,-7.4838,-5.0719;.7855,-6.5347,-2.1343;.4474,-7.5116,-4.8689;2.1037,-8.7536,-2.8784;3.5612,-6.1415,-2.6539;4.7885,-4.4267,-4.6484;2.0065,-3.8012,-1.5953;3.9124,-10.5559,-2.5592;1.3214,-10.9466,-1.094;2.2557,.0628,-4.8968;4.9884,-4.478,-1.8218;7.3947,-3.2836,-.7083;3.603,-4.2664,-3.3398;5.8589,-6.0779,.3186;2.6958,-9.8143,-1.0451;2.0123,-8.3557,-.1526;1.1128,-7.1871,-1.4758;4.2522,-2.4169,-2.695;3.7771,-10.5639,.1666;6.126,-3.5538,-3.9291;6.7824,-.7729,-1.7439;1.5243,-1.2542,-2.2727;6.6828,-6.6759,-2.4221;.8847,-1.8625,-2.7236;5.3453,-1.5576,-4.4405;4.6101,-8.1247,-1.1759;3.6861,-9.9112,-3.2641;4.7202,-.9342,-4.8744;2.5827,-3.4814,-6.1534;6.7684,-2.9242,-3.4996;4.872,-2.1665,-.1563;1.7467,-3.7403,-6.5942;3.1344,-6.0398,-.0161;3.6294,.3009,-2.4357;5.1026,-6.409,-1.2526;6.1782,-2.4272,-1.6566;3.0822,-.8818,-3.6459;.4306,-3.5169,-4.9688;1.9042,-7.198,-3.8914;2.0103,-2.7955,-1.6659;2.6959,-6.9723,-.0796;2.6131,-5.5019,-.6628;4.0125,-2.2791,-.6125;1.1738,-3.9688,-2.1648;6.6658,-7.5385,-2.8821;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48630619</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01017827</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">0.00234781</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">0.01017827</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00234781</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08188349</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">0.02104243</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="O"
                                 id="a1"
                                 x3="2.460376"
                                 y3="-2.776814"
                                 z3="-4.244038"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.017902"
                                 y3="-3.478058"
                                 z3="-3.222111"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.668746"
                                 y3="-4.692336"
                                 z3="-5.727349"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.172661"
                                 y3="-1.929822"
                                 z3="-5.54304"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.001081"
                                 y3="-5.134846"
                                 z3="-4.169911"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.181137"
                                 y3="-7.503814"
                                 z3="-5.069147"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.767406"
                                 y3="-6.543946"
                                 z3="-2.110904"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.394139"
                                 y3="-7.495363"
                                 z3="-4.819576"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.08201"
                                 y3="-8.752294"
                                 z3="-2.861675"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.552685"
                                 y3="-6.147803"
                                 z3="-2.659896"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.781791"
                                 y3="-4.428892"
                                 z3="-4.65861"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.984877"
                                 y3="-3.824326"
                                 z3="-1.582166"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.920035"
                                 y3="-10.526451"
                                 z3="-2.576707"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.3449"
                                 y3="-10.963652"
                                 z3="-1.09365"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.251393"
                                 y3="0.072655"
                                 z3="-4.87493"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.980785"
                                 y3="-4.48014"
                                 z3="-1.833797"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.373494"
                                 y3="-3.331191"
                                 z3="-0.724896"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.597134"
                                 y3="-4.270664"
                                 z3="-3.351444"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.874206"
                                 y3="-6.090794"
                                 z3="0.302455"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.712609"
                                 y3="-9.822979"
                                 z3="-1.043186"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.017897"
                                 y3="-8.371546"
                                 z3="-0.145348"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.123463"
                                 y3="-7.170194"
                                 z3="-1.441651"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.240923"
                                 y3="-2.420847"
                                 z3="-2.679032"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.803306"
                                 y3="-10.569891"
                                 z3="0.162854"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.128624"
                                 y3="-3.552492"
                                 z3="-3.951185"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.800582"
                                 y3="-0.79624"
                                 z3="-1.722071"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.490588"
                                 y3="-1.247544"
                                 z3="-2.285863"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.693549"
                                 y3="-6.669591"
                                 z3="-2.440011"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.873049"
                                 y3="-1.887526"
                                 z3="-2.729919"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.350323"
                                 y3="-1.537428"
                                 z3="-4.426465"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.606531"
                                 y3="-8.122188"
                                 z3="-1.189883"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.693992"
                                 y3="-9.867507"
                                 z3="-3.268164"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.721469"
                                 y3="-0.91176"
                                 z3="-4.852476"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.633192"
                                 y3="-3.497142"
                                 z3="-6.153426"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.758788"
                                 y3="-2.910683"
                                 z3="-3.520355"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.873073"
                                 y3="-2.171247"
                                 z3="-0.153944"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.799809"
                                 y3="-3.749043"
                                 z3="-6.602905"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.140047"
                                 y3="-6.028943"
                                 z3="0.014222"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.616279"
                                 y3="0.292246"
                                 z3="-2.402861"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.111347"
                                 y3="-6.411997"
                                 z3="-1.265872"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.175513"
                                 y3="-2.44551"
                                 z3="-1.667973"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.075438"
                                 y3="-0.878456"
                                 z3="-3.627524"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.451443"
                                 y3="-3.510436"
                                 z3="-5.005446"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.870617"
                                 y3="-7.194905"
                                 z3="-3.867495"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.993736"
                                 y3="-2.817442"
                                 z3="-1.63454"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.708544"
                                 y3="-6.962052"
                                 z3="-0.064519"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.622439"
                                 y3="-5.470258"
                                 z3="-0.617161"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.020826"
                                 y3="-2.237085"
                                 z3="-0.634309"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.167574"
                                 y3="-3.99281"
                                 z3="-2.173128"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.664336"
                                 y3="-7.536449"
                                 z3="-2.891621"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4604,-2.7768,-4.244;-.0179,-3.4781,-3.2221;-.6687,-4.6923,-5.7273;-.1727,-1.9298,-5.543;2.0011,-5.1348,-4.1699;3.1811,-7.5038,-5.0691;.7674,-6.5439,-2.1109;.3941,-7.4954,-4.8196;2.082,-8.7523,-2.8617;3.5527,-6.1478,-2.6599;4.7818,-4.4289,-4.6586;1.9849,-3.8243,-1.5822;3.92,-10.5265,-2.5767;1.3449,-10.9637,-1.0937;2.2514,.0727,-4.8749;4.9808,-4.4801,-1.8338;7.3735,-3.3312,-.7249;3.5971,-4.2707,-3.3514;5.8742,-6.0908,.3025;2.7126,-9.823,-1.0432;2.0179,-8.3715,-.1453;1.1235,-7.1702,-1.4417;4.2409,-2.4208,-2.679;3.8033,-10.5699,.1629;6.1286,-3.5525,-3.9512;6.8006,-.7962,-1.7221;1.4906,-1.2475,-2.2859;6.6935,-6.6696,-2.44;.873,-1.8875,-2.7299;5.3503,-1.5374,-4.4265;4.6065,-8.1222,-1.1899;3.694,-9.8675,-3.2682;4.7215,-.9118,-4.8525;2.6332,-3.4971,-6.1534;6.7588,-2.9107,-3.5204;4.8731,-2.1712,-.1539;1.7998,-3.749,-6.6029;3.14,-6.0289,.0142;3.6163,.2922,-2.4029;5.1113,-6.412,-1.2659;6.1755,-2.4455,-1.668;3.0754,-.8785,-3.6275;.4514,-3.5104,-5.0054;1.8706,-7.1949,-3.8675;1.9937,-2.8174,-1.6345;2.7085,-6.9621,-.0645;2.6224,-5.4703,-.6172;4.0208,-2.2371,-.6343;1.1676,-3.9928,-2.1731;6.6643,-7.5364,-2.8916;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48736414</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01087478</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">0.00210562</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">0.01087478</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210562</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03986467</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">0.01128022</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="O"
                                 id="a1"
                                 x3="2.465104"
                                 y3="-2.774431"
                                 z3="-4.243462"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.020785"
                                 y3="-3.462497"
                                 z3="-3.246375"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.643803"
                                 y3="-4.70487"
                                 z3="-5.745219"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.164206"
                                 y3="-1.938768"
                                 z3="-5.582905"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.996993"
                                 y3="-5.132036"
                                 z3="-4.167203"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.163118"
                                 y3="-7.510802"
                                 z3="-5.071255"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.758894"
                                 y3="-6.554956"
                                 z3="-2.107256"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.380904"
                                 y3="-7.489134"
                                 z3="-4.807232"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.072803"
                                 y3="-8.75382"
                                 z3="-2.855355"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.552695"
                                 y3="-6.14756"
                                 z3="-2.665539"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.77966"
                                 y3="-4.426275"
                                 z3="-4.666724"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.972566"
                                 y3="-3.844686"
                                 z3="-1.572001"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.91328"
                                 y3="-10.516694"
                                 z3="-2.575122"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.347571"
                                 y3="-10.961363"
                                 z3="-1.083403"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.247014"
                                 y3="0.0849"
                                 z3="-4.85438"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.980817"
                                 y3="-4.481381"
                                 z3="-1.843909"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.368883"
                                 y3="-3.350572"
                                 z3="-0.740095"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.595089"
                                 y3="-4.271187"
                                 z3="-3.359895"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.883909"
                                 y3="-6.094516"
                                 z3="0.291539"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.715543"
                                 y3="-9.819505"
                                 z3="-1.034724"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.021836"
                                 y3="-8.367803"
                                 z3="-0.139658"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.116542"
                                 y3="-7.17924"
                                 z3="-1.436563"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.233567"
                                 y3="-2.422209"
                                 z3="-2.667913"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.807769"
                                 y3="-10.568229"
                                 z3="0.169875"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.126637"
                                 y3="-3.546128"
                                 z3="-3.969529"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.809333"
                                 y3="-0.805741"
                                 z3="-1.718148"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.47449"
                                 y3="-1.248246"
                                 z3="-2.288504"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.699144"
                                 y3="-6.672806"
                                 z3="-2.451746"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.871369"
                                 y3="-1.905186"
                                 z3="-2.731364"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.350167"
                                 y3="-1.521684"
                                 z3="-4.414387"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.60264"
                                 y3="-8.116566"
                                 z3="-1.196739"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.677735"
                                 y3="-9.860708"
                                 z3="-3.266573"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.716281"
                                 y3="-0.896411"
                                 z3="-4.834575"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.663773"
                                 y3="-3.505508"
                                 z3="-6.147441"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.748536"
                                 y3="-2.896002"
                                 z3="-3.537472"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.88045"
                                 y3="-2.179395"
                                 z3="-0.152192"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.832764"
                                 y3="-3.74894"
                                 z3="-6.60545"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.14744"
                                 y3="-6.010846"
                                 z3="0.024027"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.608064"
                                 y3="0.28786"
                                 z3="-2.377783"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.11881"
                                 y3="-6.410239"
                                 z3="-1.276245"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.175007"
                                 y3="-2.452733"
                                 z3="-1.676497"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.067886"
                                 y3="-0.874337"
                                 z3="-3.610779"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.464247"
                                 y3="-3.511041"
                                 z3="-5.025025"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.861842"
                                 y3="-7.195811"
                                 z3="-3.860571"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.985506"
                                 y3="-2.839416"
                                 z3="-1.612787"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.718179"
                                 y3="-6.941567"
                                 z3="-0.059412"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.631152"
                                 y3="-5.450176"
                                 z3="-0.607862"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.029693"
                                 y3="-2.224897"
                                 z3="-0.638674"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.159494"
                                 y3="-4.011924"
                                 z3="-2.164829"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.661646"
                                 y3="-7.542415"
                                 z3="-2.897319"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4651,-2.7744,-4.2435;-.0208,-3.4625,-3.2464;-.6438,-4.7049,-5.7452;-.1642,-1.9388,-5.5829;1.997,-5.132,-4.1672;3.1631,-7.5108,-5.0713;.7589,-6.555,-2.1073;.3809,-7.4891,-4.8072;2.0728,-8.7538,-2.8554;3.5527,-6.1476,-2.6655;4.7797,-4.4263,-4.6667;1.9726,-3.8447,-1.572;3.9133,-10.5167,-2.5751;1.3476,-10.9614,-1.0834;2.247,.0849,-4.8544;4.9808,-4.4814,-1.8439;7.3689,-3.3506,-.7401;3.5951,-4.2712,-3.3599;5.8839,-6.0945,.2915;2.7155,-9.8195,-1.0347;2.0218,-8.3678,-.1397;1.1165,-7.1792,-1.4366;4.2336,-2.4222,-2.6679;3.8078,-10.5682,.1699;6.1266,-3.5461,-3.9695;6.8093,-.8057,-1.7181;1.4745,-1.2482,-2.2885;6.6991,-6.6728,-2.4517;.8714,-1.9052,-2.7314;5.3502,-1.5217,-4.4144;4.6026,-8.1166,-1.1967;3.6777,-9.8607,-3.2666;4.7163,-.8964,-4.8346;2.6638,-3.5055,-6.1474;6.7485,-2.896,-3.5375;4.8804,-2.1794,-.1522;1.8328,-3.7489,-6.6055;3.1474,-6.0108,.024;3.6081,.2879,-2.3778;5.1188,-6.4102,-1.2762;6.175,-2.4527,-1.6765;3.0679,-.8743,-3.6108;.4642,-3.511,-5.025;1.8618,-7.1958,-3.8606;1.9855,-2.8394,-1.6128;2.7182,-6.9416,-.0594;2.6312,-5.4502,-.6079;4.0297,-2.2249,-.6387;1.1595,-4.0119,-2.1648;6.6616,-7.5424,-2.8973;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48792869</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01033106</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">0.00202361</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">0.01033106</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202361</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03655216</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">0.01360030</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="O"
                                 id="a1"
                                 x3="2.468853"
                                 y3="-2.766881"
                                 z3="-4.240756"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.018993"
                                 y3="-3.454263"
                                 z3="-3.26773"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.618666"
                                 y3="-4.728742"
                                 z3="-5.752949"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.168513"
                                 y3="-1.957055"
                                 z3="-5.619457"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.999026"
                                 y3="-5.128438"
                                 z3="-4.166189"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.168553"
                                 y3="-7.506296"
                                 z3="-5.074484"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.765842"
                                 y3="-6.556721"
                                 z3="-2.114999"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.391724"
                                 y3="-7.487768"
                                 z3="-4.815965"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.072713"
                                 y3="-8.758276"
                                 z3="-2.856367"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.558683"
                                 y3="-6.139475"
                                 z3="-2.674528"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.780488"
                                 y3="-4.412161"
                                 z3="-4.67303"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.964029"
                                 y3="-3.865189"
                                 z3="-1.559134"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.903116"
                                 y3="-10.526573"
                                 z3="-2.557193"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.339657"
                                 y3="-10.947228"
                                 z3="-1.061185"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.233348"
                                 y3="0.102972"
                                 z3="-4.828303"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.98761"
                                 y3="-4.482651"
                                 z3="-1.851676"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.371661"
                                 y3="-3.358835"
                                 z3="-0.754453"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.595382"
                                 y3="-4.265281"
                                 z3="-3.364726"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.899424"
                                 y3="-6.101786"
                                 z3="0.27265"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.711503"
                                 y3="-9.806557"
                                 z3="-1.022619"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.028183"
                                 y3="-8.349679"
                                 z3="-0.134564"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.114166"
                                 y3="-7.185481"
                                 z3="-1.442396"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.2247"
                                 y3="-2.41898"
                                 z3="-2.650948"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.805036"
                                 y3="-10.553347"
                                 z3="0.184016"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.109744"
                                 y3="-3.526839"
                                 z3="-3.984017"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.807279"
                                 y3="-0.808406"
                                 z3="-1.717545"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.467446"
                                 y3="-1.250698"
                                 z3="-2.287771"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.697311"
                                 y3="-6.69876"
                                 z3="-2.476658"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.876445"
                                 y3="-1.913604"
                                 z3="-2.739693"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.34134"
                                 y3="-1.514241"
                                 z3="-4.409053"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.589763"
                                 y3="-8.106974"
                                 z3="-1.204108"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.643931"
                                 y3="-9.89252"
                                 z3="-3.26159"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.702295"
                                 y3="-0.886441"
                                 z3="-4.818816"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.689403"
                                 y3="-3.517523"
                                 z3="-6.138368"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.728828"
                                 y3="-2.875181"
                                 z3="-3.549717"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.891874"
                                 y3="-2.194043"
                                 z3="-0.139211"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.859617"
                                 y3="-3.744998"
                                 z3="-6.60619"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.15888"
                                 y3="-5.982707"
                                 z3="0.021826"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.607947"
                                 y3="0.291059"
                                 z3="-2.356965"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.128649"
                                 y3="-6.407434"
                                 z3="-1.29432"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.16971"
                                 y3="-2.454962"
                                 z3="-1.676486"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.059051"
                                 y3="-0.863641"
                                 z3="-3.5929"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.475544"
                                 y3="-3.517908"
                                 z3="-5.040598"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.867757"
                                 y3="-7.196615"
                                 z3="-3.863008"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.980305"
                                 y3="-2.862161"
                                 z3="-1.587943"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.728121"
                                 y3="-6.910204"
                                 z3="-0.060144"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.641742"
                                 y3="-5.43282"
                                 z3="-0.621367"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.035276"
                                 y3="-2.235515"
                                 z3="-0.615953"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.155933"
                                 y3="-4.034498"
                                 z3="-2.15165"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.636326"
                                 y3="-7.576173"
                                 z3="-2.90342"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4689,-2.7669,-4.2408;-.019,-3.4543,-3.2677;-.6187,-4.7287,-5.7529;-.1685,-1.9571,-5.6195;1.999,-5.1284,-4.1662;3.1686,-7.5063,-5.0745;.7658,-6.5567,-2.115;.3917,-7.4878,-4.816;2.0727,-8.7583,-2.8564;3.5587,-6.1395,-2.6745;4.7805,-4.4122,-4.673;1.964,-3.8652,-1.5591;3.9031,-10.5266,-2.5572;1.3397,-10.9472,-1.0612;2.2333,.103,-4.8283;4.9876,-4.4827,-1.8517;7.3717,-3.3588,-.7545;3.5954,-4.2653,-3.3647;5.8994,-6.1018,.2727;2.7115,-9.8066,-1.0226;2.0282,-8.3497,-.1346;1.1142,-7.1855,-1.4424;4.2247,-2.419,-2.6509;3.805,-10.5533,.184;6.1097,-3.5268,-3.984;6.8073,-.8084,-1.7175;1.4674,-1.2507,-2.2878;6.6973,-6.6988,-2.4767;.8764,-1.9136,-2.7397;5.3413,-1.5142,-4.4091;4.5898,-8.107,-1.2041;3.6439,-9.8925,-3.2616;4.7023,-.8864,-4.8188;2.6894,-3.5175,-6.1384;6.7288,-2.8752,-3.5497;4.8919,-2.194,-.1392;1.8596,-3.745,-6.6062;3.1589,-5.9827,.0218;3.6079,.2911,-2.357;5.1286,-6.4074,-1.2943;6.1697,-2.455,-1.6765;3.0591,-.8636,-3.5929;.4755,-3.5179,-5.0406;1.8678,-7.1966,-3.863;1.9803,-2.8622,-1.5879;2.7281,-6.9102,-.0601;2.6417,-5.4328,-.6214;4.0353,-2.2355,-.616;1.1559,-4.0345,-2.1517;6.6363,-7.5762,-2.9034;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48865870</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00705790</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">0.00150285</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">0.00705790</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150285</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04069695</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">0.01214308</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="O"
                                 id="a1"
                                 x3="2.47163"
                                 y3="-2.76155"
                                 z3="-4.24082"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.016892"
                                 y3="-3.431553"
                                 z3="-3.286458"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.608588"
                                 y3="-4.745979"
                                 z3="-5.750743"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.167914"
                                 y3="-1.971857"
                                 z3="-5.660154"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.997195"
                                 y3="-5.124297"
                                 z3="-4.164878"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.177021"
                                 y3="-7.496343"
                                 z3="-5.070279"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.778326"
                                 y3="-6.544788"
                                 z3="-2.118157"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.401073"
                                 y3="-7.492235"
                                 z3="-4.821608"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.074919"
                                 y3="-8.763499"
                                 z3="-2.858821"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.560354"
                                 y3="-6.131052"
                                 z3="-2.68022"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.778974"
                                 y3="-4.401752"
                                 z3="-4.675486"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.956623"
                                 y3="-3.873426"
                                 z3="-1.547991"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.897331"
                                 y3="-10.531296"
                                 z3="-2.552009"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.339357"
                                 y3="-10.938165"
                                 z3="-1.046064"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.225891"
                                 y3="0.115938"
                                 z3="-4.818102"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.994204"
                                 y3="-4.48438"
                                 z3="-1.856288"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.368808"
                                 y3="-3.359961"
                                 z3="-0.753664"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.594043"
                                 y3="-4.258431"
                                 z3="-3.366286"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.922171"
                                 y3="-6.112048"
                                 z3="0.247331"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.712171"
                                 y3="-9.796851"
                                 z3="-1.016096"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.035357"
                                 y3="-8.339485"
                                 z3="-0.127838"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.121194"
                                 y3="-7.17114"
                                 z3="-1.440281"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.214864"
                                 y3="-2.416388"
                                 z3="-2.63389"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.810164"
                                 y3="-10.546363"
                                 z3="0.185452"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.107511"
                                 y3="-3.51232"
                                 z3="-3.983671"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.7921"
                                 y3="-0.807157"
                                 z3="-1.708707"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.463886"
                                 y3="-1.247968"
                                 z3="-2.295869"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.686773"
                                 y3="-6.72597"
                                 z3="-2.511821"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.880781"
                                 y3="-1.915097"
                                 z3="-2.752483"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.334385"
                                 y3="-1.517604"
                                 z3="-4.40243"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.577274"
                                 y3="-8.099804"
                                 z3="-1.215568"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.616744"
                                 y3="-9.913752"
                                 z3="-3.262999"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.692148"
                                 y3="-0.891446"
                                 z3="-4.810949"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.705833"
                                 y3="-3.545212"
                                 z3="-6.138636"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.718249"
                                 y3="-2.855092"
                                 z3="-3.546287"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.890767"
                                 y3="-2.208919"
                                 z3="-0.121613"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.873336"
                                 y3="-3.753449"
                                 z3="-6.610376"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.17736"
                                 y3="-5.970261"
                                 z3="0.029551"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.612225"
                                 y3="0.29798"
                                 z3="-2.352263"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.137843"
                                 y3="-6.407002"
                                 z3="-1.315292"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.158575"
                                 y3="-2.455145"
                                 z3="-1.665762"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.053374"
                                 y3="-0.853661"
                                 z3="-3.58589"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.48175"
                                 y3="-3.522387"
                                 z3="-5.05491"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.871594"
                                 y3="-7.197105"
                                 z3="-3.862896"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.975969"
                                 y3="-2.873664"
                                 z3="-1.568617"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.741162"
                                 y3="-6.89243"
                                 z3="-0.053741"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.656154"
                                 y3="-5.418733"
                                 z3="-0.609611"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.028789"
                                 y3="-2.249992"
                                 z3="-0.587463"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.156065"
                                 y3="-4.044196"
                                 z3="-2.143408"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.59912"
                                 y3="-7.611213"
                                 z3="-2.917593"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4716,-2.7616,-4.2408;-.0169,-3.4316,-3.2865;-.6086,-4.746,-5.7507;-.1679,-1.9719,-5.6602;1.9972,-5.1243,-4.1649;3.177,-7.4963,-5.0703;.7783,-6.5448,-2.1182;.4011,-7.4922,-4.8216;2.0749,-8.7635,-2.8588;3.5604,-6.1311,-2.6802;4.779,-4.4018,-4.6755;1.9566,-3.8734,-1.548;3.8973,-10.5313,-2.552;1.3394,-10.9382,-1.0461;2.2259,.1159,-4.8181;4.9942,-4.4844,-1.8563;7.3688,-3.36,-.7537;3.594,-4.2584,-3.3663;5.9222,-6.112,.2473;2.7122,-9.7969,-1.0161;2.0354,-8.3395,-.1278;1.1212,-7.1711,-1.4403;4.2149,-2.4164,-2.6339;3.8102,-10.5464,.1855;6.1075,-3.5123,-3.9837;6.7921,-.8072,-1.7087;1.4639,-1.248,-2.2959;6.6868,-6.726,-2.5118;.8808,-1.9151,-2.7525;5.3344,-1.5176,-4.4024;4.5773,-8.0998,-1.2156;3.6167,-9.9138,-3.263;4.6921,-.8914,-4.8109;2.7058,-3.5452,-6.1386;6.7182,-2.8551,-3.5463;4.8908,-2.2089,-.1216;1.8733,-3.7534,-6.6104;3.1774,-5.9703,.0296;3.6122,.298,-2.3523;5.1378,-6.407,-1.3153;6.1586,-2.4551,-1.6658;3.0534,-.8537,-3.5859;.4818,-3.5224,-5.0549;1.8716,-7.1971,-3.8629;1.976,-2.8737,-1.5686;2.7412,-6.8924,-.0537;2.6562,-5.4187,-.6096;4.0288,-2.25,-.5875;1.1561,-4.0442,-2.1434;6.5991,-7.6112,-2.9176;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48886232</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00532667</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">0.00126638</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">0.00532667</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126638</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03324250</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">0.00927733</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="O"
                                 id="a1"
                                 x3="2.473234"
                                 y3="-2.759804"
                                 z3="-4.240717"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.016671"
                                 y3="-3.411551"
                                 z3="-3.288191"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.615577"
                                 y3="-4.749038"
                                 z3="-5.737845"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.164192"
                                 y3="-1.975594"
                                 z3="-5.678929"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.994482"
                                 y3="-5.120697"
                                 z3="-4.16391"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.186058"
                                 y3="-7.486902"
                                 z3="-5.069309"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.781861"
                                 y3="-6.54385"
                                 z3="-2.122858"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.411346"
                                 y3="-7.499929"
                                 z3="-4.830622"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.080872"
                                 y3="-8.76715"
                                 z3="-2.865837"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.559531"
                                 y3="-6.125436"
                                 z3="-2.682505"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.777283"
                                 y3="-4.3967"
                                 z3="-4.676139"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.957568"
                                 y3="-3.87082"
                                 z3="-1.53933"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.906085"
                                 y3="-10.540816"
                                 z3="-2.540941"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.339207"
                                 y3="-10.931492"
                                 z3="-1.042117"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.226135"
                                 y3="0.120509"
                                 z3="-4.823232"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.003319"
                                 y3="-4.486191"
                                 z3="-1.858723"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.36887"
                                 y3="-3.352881"
                                 z3="-0.747651"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.594385"
                                 y3="-4.252989"
                                 z3="-3.365661"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.941766"
                                 y3="-6.120206"
                                 z3="0.225186"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.711691"
                                 y3="-9.789754"
                                 z3="-1.014742"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.031841"
                                 y3="-8.330389"
                                 z3="-0.13218"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.119344"
                                 y3="-7.171807"
                                 z3="-1.44412"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.208674"
                                 y3="-2.415366"
                                 z3="-2.622475"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.809704"
                                 y3="-10.532037"
                                 z3="0.190974"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.107753"
                                 y3="-3.507027"
                                 z3="-3.971918"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.775913"
                                 y3="-0.802437"
                                 z3="-1.700855"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.464906"
                                 y3="-1.24122"
                                 z3="-2.305641"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.673936"
                                 y3="-6.749166"
                                 z3="-2.542074"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.883063"
                                 y3="-1.912058"
                                 z3="-2.760024"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.331657"
                                 y3="-1.522948"
                                 z3="-4.395323"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.567785"
                                 y3="-8.097063"
                                 z3="-1.223898"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.62656"
                                 y3="-9.92909"
                                 z3="-3.257033"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.687746"
                                 y3="-0.902696"
                                 z3="-4.810782"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.707786"
                                 y3="-3.573419"
                                 z3="-6.135652"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.713161"
                                 y3="-2.844745"
                                 z3="-3.537134"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.886623"
                                 y3="-2.216924"
                                 z3="-0.106073"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.871091"
                                 y3="-3.760549"
                                 z3="-6.608603"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.187932"
                                 y3="-5.966462"
                                 z3="0.027606"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.61736"
                                 y3="0.305894"
                                 z3="-2.36015"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.14345"
                                 y3="-6.409075"
                                 z3="-1.332096"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.14959"
                                 y3="-2.452577"
                                 z3="-1.653094"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.051323"
                                 y3="-0.847672"
                                 z3="-3.588392"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.479743"
                                 y3="-3.522049"
                                 z3="-5.055677"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.876419"
                                 y3="-7.197677"
                                 z3="-3.865589"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.976934"
                                 y3="-2.872234"
                                 z3="-1.558306"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.744118"
                                 y3="-6.883551"
                                 z3="-0.056593"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.667224"
                                 y3="-5.405691"
                                 z3="-0.603079"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.020061"
                                 y3="-2.26106"
                                 z3="-0.561853"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.163218"
                                 y3="-4.046252"
                                 z3="-2.137489"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.565877"
                                 y3="-7.639858"
                                 z3="-2.931055"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4732,-2.7598,-4.2407;-.0167,-3.4116,-3.2882;-.6156,-4.749,-5.7378;-.1642,-1.9756,-5.6789;1.9945,-5.1207,-4.1639;3.1861,-7.4869,-5.0693;.7819,-6.5438,-2.1229;.4113,-7.4999,-4.8306;2.0809,-8.7672,-2.8658;3.5595,-6.1254,-2.6825;4.7773,-4.3967,-4.6761;1.9576,-3.8708,-1.5393;3.9061,-10.5408,-2.5409;1.3392,-10.9315,-1.0421;2.2261,.1205,-4.8232;5.0033,-4.4862,-1.8587;7.3689,-3.3529,-.7477;3.5944,-4.253,-3.3657;5.9418,-6.1202,.2252;2.7117,-9.7898,-1.0147;2.0318,-8.3304,-.1322;1.1193,-7.1718,-1.4441;4.2087,-2.4154,-2.6225;3.8097,-10.532,.191;6.1078,-3.507,-3.9719;6.7759,-.8024,-1.7009;1.4649,-1.2412,-2.3056;6.6739,-6.7492,-2.5421;.8831,-1.9121,-2.76;5.3317,-1.5229,-4.3953;4.5678,-8.0971,-1.2239;3.6266,-9.9291,-3.257;4.6877,-.9027,-4.8108;2.7078,-3.5734,-6.1357;6.7132,-2.8447,-3.5371;4.8866,-2.2169,-.1061;1.8711,-3.7605,-6.6086;3.1879,-5.9665,.0276;3.6174,.3059,-2.3601;5.1434,-6.4091,-1.3321;6.1496,-2.4526,-1.6531;3.0513,-.8477,-3.5884;.4797,-3.522,-5.0557;1.8764,-7.1977,-3.8656;1.9769,-2.8722,-1.5583;2.7441,-6.8836,-.0566;2.6672,-5.4057,-.6031;4.0201,-2.2611,-.5619;1.1632,-4.0463,-2.1375;6.5659,-7.6399,-2.9311;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48901779</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00520076</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">0.00110328</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">0.00520076</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110328</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03617342</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">0.01095685</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>
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                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
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                        </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">-13.48945808</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00409072</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">0.00087164</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">0.00409072</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087164</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02944887</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">0.00881824</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">
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                                 id="a37"
                                 x3="1.850747"
                                 y3="-3.777279"
                                 z3="-6.61189"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.217198"
                                 y3="-5.971581"
                                 z3="0.033198"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.616531"
                                 y3="0.309048"
                                 z3="-2.372904"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.152796"
                                 y3="-6.422311"
                                 z3="-1.363906"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.134024"
                                 y3="-2.445086"
                                 z3="-1.629311"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.046839"
                                 y3="-0.846447"
                                 z3="-3.598027"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.469532"
                                 y3="-3.51641"
                                 z3="-5.050604"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.883296"
                                 y3="-7.199868"
                                 z3="-3.873032"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.975858"
                                 y3="-2.870825"
                                 z3="-1.551746"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.748233"
                                 y3="-6.873676"
                                 z3="-0.060811"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.703159"
                                 y3="-5.373225"
                                 z3="-0.564953"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.996143"
                                 y3="-2.270154"
                                 z3="-0.538598"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.172826"
                                 y3="-4.056382"
                                 z3="-2.120893"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.516449"
                                 y3="-7.680574"
                                 z3="-2.967574"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4761,-2.7659,-4.2427;-.0238,-3.3802,-3.2826;-.6476,-4.7355,-5.7123;-.1487,-1.9683,-5.691;1.9881,-5.1148,-4.1671;3.2027,-7.4722,-5.0699;.7706,-6.5452,-2.139;.425,-7.5143,-4.8473;2.0939,-8.7657,-2.8767;3.5534,-6.1205,-2.6814;4.7759,-4.3995,-4.6808;1.9649,-3.8681,-1.5271;3.9215,-10.5476,-2.5233;1.3363,-10.9174,-1.0492;2.242,.1235,-4.8437;5.0276,-4.4931,-1.8714;7.3655,-3.3276,-.7233;3.5979,-4.2482,-3.3703;5.9856,-6.1359,.1771;2.708,-9.7773,-1.0109;2.0092,-8.3132,-.1483;1.1228,-7.155,-1.4507;4.1982,-2.4228,-2.6083;3.7922,-10.503,.2155;6.1314,-3.5069,-3.9433;6.741,-.7884,-1.6816;1.4605,-1.2292,-2.3268;6.6506,-6.7841,-2.6009;.8766,-1.9162,-2.7598;5.3344,-1.5356,-4.3721;4.5556,-8.1033,-1.2372;3.6803,-9.9203,-3.2389;4.6933,-.9239,-4.805;2.6976,-3.639,-6.1412;6.7218,-2.8312,-3.5141;4.864,-2.2278,-.0857;1.8507,-3.7773,-6.6119;3.2172,-5.9716,.0332;3.6165,.309,-2.3729;5.1528,-6.4223,-1.3639;6.134,-2.4451,-1.6293;3.0468,-.8464,-3.598;.4695,-3.5164,-5.0506;1.8833,-7.1999,-3.873;1.9759,-2.8708,-1.5517;2.7482,-6.8737,-.0608;2.7032,-5.3732,-.565;3.9961,-2.2702,-.5386;1.1728,-4.0564,-2.1209;6.5164,-7.6806,-2.9676;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48951397</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00353320</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">0.00080925</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">0.00353320</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080925</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04272814</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">0.01252068</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="O"
                                 id="a1"
                                 x3="2.477464"
                                 y3="-2.768408"
                                 z3="-4.241162"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.026411"
                                 y3="-3.380309"
                                 z3="-3.281991"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.657448"
                                 y3="-4.728446"
                                 z3="-5.710794"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.139654"
                                 y3="-1.964007"
                                 z3="-5.690004"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.98982"
                                 y3="-5.111865"
                                 z3="-4.172992"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.216365"
                                 y3="-7.466275"
                                 z3="-5.073376"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.758114"
                                 y3="-6.543972"
                                 z3="-2.159008"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.43708"
                                 y3="-7.517678"
                                 z3="-4.863206"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.101787"
                                 y3="-8.759137"
                                 z3="-2.880493"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.551189"
                                 y3="-6.117235"
                                 z3="-2.680057"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.77888"
                                 y3="-4.397548"
                                 z3="-4.686919"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.969518"
                                 y3="-3.881785"
                                 z3="-1.521542"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.91781"
                                 y3="-10.548955"
                                 z3="-2.505501"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.32431"
                                 y3="-10.896543"
                                 z3="-1.048406"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.243881"
                                 y3="0.130213"
                                 z3="-4.839268"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.046281"
                                 y3="-4.498708"
                                 z3="-1.885156"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.367459"
                                 y3="-3.312179"
                                 z3="-0.71485"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.602318"
                                 y3="-4.246089"
                                 z3="-3.376085"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.014003"
                                 y3="-6.145292"
                                 z3="0.145902"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.70014"
                                 y3="-9.761859"
                                 z3="-1.001648"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.995738"
                                 y3="-8.290162"
                                 z3="-0.156876"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.123661"
                                 y3="-7.135127"
                                 z3="-1.461015"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.192235"
                                 y3="-2.429275"
                                 z3="-2.600746"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.76692"
                                 y3="-10.483884"
                                 z3="0.241949"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.141947"
                                 y3="-3.505493"
                                 z3="-3.934939"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.724083"
                                 y3="-0.780393"
                                 z3="-1.67704"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.449748"
                                 y3="-1.233052"
                                 z3="-2.330076"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.639053"
                                 y3="-6.807485"
                                 z3="-2.636882"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.868868"
                                 y3="-1.928083"
                                 z3="-2.757049"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.331561"
                                 y3="-1.536662"
                                 z3="-4.356255"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.548898"
                                 y3="-8.108521"
                                 z3="-1.239851"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.706605"
                                 y3="-9.910218"
                                 z3="-3.220182"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.693618"
                                 y3="-0.92205"
                                 z3="-4.789707"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.696883"
                                 y3="-3.681769"
                                 z3="-6.145727"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.725558"
                                 y3="-2.8235"
                                 z3="-3.508047"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.856263"
                                 y3="-2.238132"
                                 z3="-0.077793"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.845719"
                                 y3="-3.784301"
                                 z3="-6.617133"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.241995"
                                 y3="-5.96426"
                                 z3="0.038475"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.604521"
                                 y3="0.303173"
                                 z3="-2.361753"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.158914"
                                 y3="-6.433178"
                                 z3="-1.383181"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.128645"
                                 y3="-2.440974"
                                 z3="-1.621385"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.037657"
                                 y3="-0.847188"
                                 z3="-3.592801"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.467801"
                                 y3="-3.515887"
                                 z3="-5.050315"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.89066"
                                 y3="-7.20011"
                                 z3="-3.881831"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.968783"
                                 y3="-2.885052"
                                 z3="-1.549892"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.754997"
                                 y3="-6.856023"
                                 z3="-0.061719"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.733702"
                                 y3="-5.347256"
                                 z3="-0.545792"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.98953"
                                 y3="-2.27759"
                                 z3="-0.53353"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.179765"
                                 y3="-4.083701"
                                 z3="-2.112742"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.49081"
                                 y3="-7.706272"
                                 z3="-2.992258"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
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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">-13.48939862</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272909</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">0.00086044</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">0.00272909</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086044</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05808033</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">0.01596557</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="O"
                                 id="a1"
                                 x3="2.479686"
                                 y3="-2.766828"
                                 z3="-4.237897"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.023995"
                                 y3="-3.390642"
                                 z3="-3.285209"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.658907"
                                 y3="-4.726727"
                                 z3="-5.714579"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.130305"
                                 y3="-1.964364"
                                 z3="-5.689517"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.997918"
                                 y3="-5.108269"
                                 z3="-4.18172"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.230112"
                                 y3="-7.463048"
                                 z3="-5.080148"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.745796"
                                 y3="-6.537738"
                                 z3="-2.184753"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.451519"
                                 y3="-7.51536"
                                 z3="-4.883307"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.109413"
                                 y3="-8.748201"
                                 z3="-2.883786"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.550609"
                                 y3="-6.112316"
                                 z3="-2.680304"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.78502"
                                 y3="-4.389692"
                                 z3="-4.692977"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.975273"
                                 y3="-3.903647"
                                 z3="-1.517131"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.905483"
                                 y3="-10.55565"
                                 z3="-2.478199"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.30398"
                                 y3="-10.862213"
                                 z3="-1.04071"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.234314"
                                 y3="0.141951"
                                 z3="-4.81995"/>
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                                 id="a16"
                                 x3="5.068178"
                                 y3="-4.505394"
                                 z3="-1.902249"/>
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                                 id="a17"
                                 x3="7.368349"
                                 y3="-3.296361"
                                 z3="-0.702049"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.609177"
                                 y3="-4.24225"
                                 z3="-3.381774"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.048028"
                                 y3="-6.157594"
                                 z3="0.108063"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.688642"
                                 y3="-9.737679"
                                 z3="-0.989233"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.988532"
                                 y3="-8.254258"
                                 z3="-0.163073"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.120905"
                                 y3="-7.111375"
                                 z3="-1.477214"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.186998"
                                 y3="-2.434248"
                                 z3="-2.591892"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.734404"
                                 y3="-10.458877"
                                 z3="0.27331"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.148233"
                                 y3="-3.496394"
                                 z3="-3.929964"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.706449"
                                 y3="-0.773029"
                                 z3="-1.672072"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.436259"
                                 y3="-1.244435"
                                 z3="-2.323835"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.628045"
                                 y3="-6.83723"
                                 z3="-2.678769"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.860457"
                                 y3="-1.942676"
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                                 id="a30"
                                 x3="5.324345"
                                 y3="-1.529048"
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                                 id="a31"
                                 x3="4.541762"
                                 y3="-8.114324"
                                 z3="-1.241447"/>
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                                 id="a32"
                                 x3="3.716677"
                                 y3="-9.916488"
                                 z3="-3.198381"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.687546"
                                 y3="-0.908231"
                                 z3="-4.770237"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.701213"
                                 y3="-3.73985"
                                 z3="-6.152625"/>
                           <atom elementType="O"
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                                 x3="6.727718"
                                 y3="-2.811709"
                                 z3="-3.502124"/>
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                                 id="a36"
                                 x3="4.848133"
                                 y3="-2.25302"
                                 z3="-0.070516"/>
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                                 id="a37"
                                 x3="1.846535"
                                 y3="-3.795616"
                                 z3="-6.624551"/>
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                                 id="a38"
                                 x3="3.275328"
                                 y3="-5.94862"
                                 z3="0.042915"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.588317"
                                 y3="0.294495"
                                 z3="-2.338947"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.167618"
                                 y3="-6.445801"
                                 z3="-1.406386"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.123915"
                                 y3="-2.438008"
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                           <atom elementType="Mo"
                                 id="a42"
                                 x3="3.024683"
                                 y3="-0.846178"
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                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.471355"
                                 y3="-3.519682"
                                 z3="-5.052835"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.899765"
                                 y3="-7.196943"
                                 z3="-3.894085"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.958596"
                                 y3="-2.907457"
                                 z3="-1.548013"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.769042"
                                 y3="-6.829092"
                                 z3="-0.061943"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.772749"
                                 y3="-5.317766"
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                                 id="a48"
                                 x3="3.983783"
                                 y3="-2.288771"
                                 z3="-0.531735"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.188966"
                                 y3="-4.123997"
                                 z3="-2.106018"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.461427"
                                 y3="-7.737847"
                                 z3="-3.021364"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
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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">-13.48955854</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00355853</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">0.00101785</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">0.00355853</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101785</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08698259</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">0.02418222</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="O"
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                                 z3="-4.230837"/>
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                                 x3="-0.653502"
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                                 z3="-5.728791"/>
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                                 y3="-7.457375"
                                 z3="-5.08998"/>
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                                 y3="-6.106732"
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                                 x3="4.796671"
                                 y3="-4.375856"
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                                 x3="1.982992"
                                 y3="-3.943955"
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                                 x3="1.267716"
                                 y3="-10.804114"
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                           <atom elementType="O"
                                 id="a15"
                                 x3="2.210413"
                                 y3="0.159926"
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                                 y3="-4.51521"
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                                 x3="7.37243"
                                 y3="-3.281097"
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                                 x3="3.620279"
                                 y3="-4.237814"
                                 z3="-3.390396"/>
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                                 id="a19"
                                 x3="6.090176"
                                 y3="-6.169916"
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                           <atom elementType="Mo"
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                                 x3="3.684816"
                                 y3="-10.42507"
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                                 id="a25"
                                 x3="6.152651"
                                 y3="-3.481153"
                                 z3="-3.932246"/>
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                                 id="a26"
                                 x3="6.691293"
                                 y3="-0.766822"
                                 z3="-1.669767"/>
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                                 id="a27"
                                 x3="1.413753"
                                 y3="-1.271131"
                                 z3="-2.303643"/>
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                                 id="a28"
                                 x3="6.616356"
                                 y3="-6.875855"
                                 z3="-2.726528"/>
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                                 id="a29"
                                 x3="0.84892"
                                 y3="-1.970748"
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                                 y3="-1.505243"
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                                 y3="-8.119561"
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                                 id="a32"
                                 x3="3.700985"
                                 y3="-9.935018"
                                 z3="-3.172568"/>
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                                 id="a33"
                                 x3="4.669896"
                                 y3="-0.877175"
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                                 id="a34"
                                 x3="2.712073"
                                 y3="-3.826832"
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                                 z3="-3.501492"/>
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                                 id="a39"
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                                 x3="3.001101"
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                                 y3="-3.53091"
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                                 id="a44"
                                 x3="1.91369"
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                                 id="a45"
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                                 id="a46"
                                 x3="2.791915"
                                 y3="-6.785256"
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                                 id="a47"
                                 x3="2.823512"
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                                 id="a48"
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                                 id="a50"
                                 x3="6.430141"
                                 y3="-7.776447"
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                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4812,-2.7624,-4.2308;-.0179,-3.4208,-3.2925;-.6535,-4.7287,-5.7288;-.1121,-1.9696,-5.6891;2.0174,-5.1051,-4.1985;3.253,-7.4574,-5.09;.735,-6.517,-2.2236;.4739,-7.5094,-4.9145;2.117,-8.7309,-2.8889;3.5509,-6.1067,-2.6799;4.7967,-4.3759,-4.703;1.983,-3.944,-1.5124;3.8762,-10.5619,-2.4385;1.2677,-10.8041,-1.0259;2.2104,.1599,-4.7776;5.0971,-4.5152,-1.9294;7.3724,-3.2811,-.6914;3.6203,-4.2378,-3.3904;6.0902,-6.1699,.0627;2.6691,-9.6989,-.9702;1.9844,-8.1977,-.1682;1.1208,-7.0657,-1.502;4.1812,-2.4401,-2.5816;3.6848,-10.4251,.315;6.1527,-3.4812,-3.9322;6.6913,-.7668,-1.6698;1.4138,-1.2711,-2.3036;6.6164,-6.8759,-2.7265;.8489,-1.9707,-2.7458;5.309,-1.5052,-4.3267;4.5344,-8.1196,-1.2372;3.701,-9.935,-3.1726;4.6699,-.8772,-4.7382;2.7121,-3.8268,-6.1617;6.7271,-2.7938,-3.5015;4.8439,-2.2754,-.0679;1.8562,-3.8133,-6.6333;3.3204,-5.9196,.0463;3.5582,.277,-2.2926;5.1796,-6.4603,-1.4321;6.1229,-2.4364,-1.6077;3.0011,-.8458,-3.552;.481,-3.5309,-5.0571;1.9137,-7.1914,-3.914;1.9419,-2.9502,-1.5459;2.7919,-6.7853,-.0613;2.8235,-5.2783,-.5258;3.984,-2.2976,-.5391;1.2038,-4.1956,-2.0956;6.4301,-7.7764,-3.059;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48962862</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00528341</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">0.00128044</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">0.00528341</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128044</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11813081</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">0.02902519</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>
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                                 y3="-2.7549"
                                 z3="-4.221734"/>
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                                 x3="2.043156"
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                                 x3="0.725328"
                                 y3="-6.48975"
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                                 x3="0.498513"
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                           <atom elementType="O"
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                                 x3="2.124585"
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                                 x3="3.551841"
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                                 id="a11"
                                 x3="4.807692"
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                           <atom elementType="O"
                                 id="a12"
                                 x3="1.993339"
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                                 x3="3.850124"
                                 y3="-10.563491"
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                                 id="a14"
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                                 id="a15"
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                                 y3="0.181763"
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                                 y3="-4.525977"
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                                 y3="-3.276859"
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                                 y3="-6.179748"
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                                 x3="2.644596"
                                 y3="-9.651973"
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                                 x3="6.154633"
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                                 x3="0.834889"
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                                 z3="-3.14238"/>
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                                 x3="1.870015"
                                 y3="-3.839091"
                                 z3="-6.643292"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.367845"
                                 y3="-5.885833"
                                 z3="0.049424"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.523207"
                                 y3="0.253304"
                                 z3="-2.230416"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.192222"
                                 y3="-6.472463"
                                 z3="-1.456544"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.126147"
                                 y3="-2.439009"
                                 z3="-1.606496"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.972923"
                                 y3="-0.84513"
                                 z3="-3.513984"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.494383"
                                 y3="-3.54666"
                                 z3="-5.063099"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.929308"
                                 y3="-7.184703"
                                 z3="-3.938674"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.921734"
                                 y3="-3.000004"
                                 z3="-1.542873"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.81591"
                                 y3="-6.735546"
                                 z3="-0.059776"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.87776"
                                 y3="-5.231691"
                                 z3="-0.516673"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.989606"
                                 y3="-2.297187"
                                 z3="-0.548106"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.226072"
                                 y3="-4.285729"
                                 z3="-2.082772"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.392805"
                                 y3="-7.818284"
                                 z3="-3.09919"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.4823,-2.7549,-4.2217;-.01,-3.4534,-3.3037;-.6487,-4.7319,-5.7453;-.0822,-1.9785,-5.6957;2.0432,-5.1022,-4.2226;3.2776,-7.4523,-5.1033;.7253,-6.4897,-2.2691;.4985,-7.5066,-4.95;2.1246,-8.7123,-2.8992;3.5518,-6.1013,-2.6797;4.8077,-4.3592,-4.7169;1.9933,-3.9902,-1.5065;3.8501,-10.5635,-2.3881;1.2243,-10.7343,-1.0119;2.1768,.1818,-4.7179;5.1281,-4.526,-1.9629;7.3801,-3.2769,-.6899;3.6329,-4.2327,-3.4004;6.1354,-6.1797,.0161;2.6446,-9.652,-.9515;1.9775,-8.1308,-.1761;1.1214,-7.0098,-1.532;4.1758,-2.4456,-2.5698;3.628,-10.3809,.3577;6.1546,-3.4587,-3.9417;6.6842,-.7656,-1.6639;1.3862,-1.3049,-2.2758;6.6007,-6.9195,-2.774;.8349,-2.0051,-2.7338;5.2879,-1.4706,-4.3016;4.5239,-8.1196,-1.2272;3.6825,-9.9586,-3.1424;4.6444,-.8381,-4.6985;2.7213,-3.945,-6.1765;6.7234,-2.77,-3.506;4.8457,-2.302,-.068;1.87,-3.8391,-6.6433;3.3678,-5.8858,.0494;3.5232,.2533,-2.2304;5.1922,-6.4725,-1.4565;6.1261,-2.439,-1.6065;2.9729,-.8451,-3.514;.4944,-3.5467,-5.0631;1.9293,-7.1847,-3.9387;1.9217,-3,-1.5429;2.8159,-6.7355,-.0598;2.8778,-5.2317,-.5167;3.9896,-2.2972,-.5481;1.2261,-4.2857,-2.0828;6.3928,-7.8183,-3.0992;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,7,6,8,28,19,31,27,33,15,39,11,9,5,10,16,23,1;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(24,25)(26,27)(28,29)(33,34);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.48974071</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00704851</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">0.00164700</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">0.00704851</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164700</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30140366</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">0.07259940</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="O"
                                 id="a1"
                                 x3="2.482114"
                                 y3="-2.737163"
                                 z3="-4.196411"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.004843"
                                 y3="-3.527922"
                                 z3="-3.335322"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.636742"
                                 y3="-4.743428"
                                 z3="-5.784609"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.001231"
                                 y3="-2.008659"
                                 z3="-5.725002"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.110472"
                                 y3="-5.095647"
                                 z3="-4.287861"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.343681"
                                 y3="-7.436489"
                                 z3="-5.134908"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.717843"
                                 y3="-6.409337"
                                 z3="-2.382281"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.563768"
                                 y3="-7.50618"
                                 z3="-5.03835"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.144126"
                                 y3="-8.669011"
                                 z3="-2.928208"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.555341"
                                 y3="-6.089836"
                                 z3="-2.680734"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.832729"
                                 y3="-4.316687"
                                 z3="-4.751649"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.020408"
                                 y3="-4.103373"
                                 z3="-1.493898"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.78822"
                                 y3="-10.551304"
                                 z3="-2.264595"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.117151"
                                 y3="-10.557731"
                                 z3="-0.985141"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.087821"
                                 y3="0.230855"
                                 z3="-4.557042"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.199184"
                                 y3="-4.549129"
                                 z3="-2.047554"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.404458"
                                 y3="-3.287209"
                                 z3="-0.704908"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.664172"
                                 y3="-4.220135"
                                 z3="-3.424422"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.236537"
                                 y3="-6.19617"
                                 z3="-0.08841"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.581333"
                                 y3="-9.532959"
                                 z3="-0.910325"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.9582"
                                 y3="-7.965664"
                                 z3="-0.199963"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.133469"
                                 y3="-6.859275"
                                 z3="-1.610478"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.163729"
                                 y3="-2.458933"
                                 z3="-2.5409"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.486956"
                                 y3="-10.265342"
                                 z3="0.452393"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.156111"
                                 y3="-3.399348"
                                 z3="-3.973985"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.683421"
                                 y3="-0.771359"
                                 z3="-1.644624"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.317467"
                                 y3="-1.395226"
                                 z3="-2.206447"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.55578"
                                 y3="-7.021911"
                                 z3="-2.872561"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.799095"
                                 y3="-2.094161"
                                 z3="-2.704096"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.228783"
                                 y3="-1.383931"
                                 z3="-4.235548"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.495876"
                                 y3="-8.108263"
                                 z3="-1.19479"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.631417"
                                 y3="-10.005653"
                                 z3="-3.065673"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.572974"
                                 y3="-0.743717"
                                 z3="-4.596294"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.713585"
                                 y3="-4.246367"
                                 z3="-6.232914"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.711357"
                                 y3="-2.709844"
                                 z3="-3.5229"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.863497"
                                 y3="-2.36776"
                                 z3="-0.070472"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.908278"
                                 y3="-3.905582"
                                 z3="-6.665799"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.479261"
                                 y3="-5.808382"
                                 z3="0.057769"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.438333"
                                 y3="0.184588"
                                 z3="-2.069893"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.218991"
                                 y3="-6.493653"
                                 z3="-1.506955"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.140486"
                                 y3="-2.451128"
                                 z3="-1.609217"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.902088"
                                 y3="-0.848619"
                                 z3="-3.413267"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.529037"
                                 y3="-3.589471"
                                 z3="-5.078438"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.971148"
                                 y3="-7.169483"
                                 z3="-4.000981"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.870402"
                                 y3="-3.126736"
                                 z3="-1.539088"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.87362"
                                 y3="-6.617899"
                                 z3="-0.052522"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.003705"
                                 y3="-5.123191"
                                 z3="-0.489443"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.015164"
                                 y3="-2.288039"
                                 z3="-0.561054"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.291964"
                                 y3="-4.514609"
                                 z3="-2.045316"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.29762"
                                 y3="-7.912024"
                                 z3="-3.187561"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.49037047</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01260928</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">0.00320055</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">0.01260928</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00320055</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02940699</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">0.01049244</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="O"
                                 id="a1"
                                 x3="2.483245"
                                 y3="-2.729363"
                                 z3="-4.200162"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.004111"
                                 y3="-3.514618"
                                 z3="-3.349138"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.635282"
                                 y3="-4.739827"
                                 z3="-5.794492"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.017559"
                                 y3="-2.008735"
                                 z3="-5.745797"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.111251"
                                 y3="-5.09584"
                                 z3="-4.291592"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.322673"
                                 y3="-7.438794"
                                 z3="-5.135539"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.734926"
                                 y3="-6.394419"
                                 z3="-2.356225"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.541919"
                                 y3="-7.505954"
                                 z3="-5.014497"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.137243"
                                 y3="-8.669764"
                                 z3="-2.923139"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.55596"
                                 y3="-6.091007"
                                 z3="-2.68215"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.828168"
                                 y3="-4.313176"
                                 z3="-4.749569"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.014225"
                                 y3="-4.085579"
                                 z3="-1.500955"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.800301"
                                 y3="-10.543494"
                                 z3="-2.283262"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.130188"
                                 y3="-10.572819"
                                 z3="-0.98206"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.085064"
                                 y3="0.232566"
                                 z3="-4.554413"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.189581"
                                 y3="-4.546151"
                                 z3="-2.043345"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.404035"
                                 y3="-3.303434"
                                 z3="-0.713034"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.660758"
                                 y3="-4.219089"
                                 z3="-3.420662"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.230136"
                                 y3="-6.189055"
                                 z3="-0.075198"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.592215"
                                 y3="-9.544682"
                                 z3="-0.915748"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.969886"
                                 y3="-7.984283"
                                 z3="-0.185067"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.143221"
                                 y3="-6.865069"
                                 z3="-1.593003"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.168531"
                                 y3="-2.451686"
                                 z3="-2.545828"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.516363"
                                 y3="-10.286373"
                                 z3="0.428797"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.152959"
                                 y3="-3.391964"
                                 z3="-3.980438"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.690471"
                                 y3="-0.775627"
                                 z3="-1.630545"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.318859"
                                 y3="-1.391363"
                                 z3="-2.206825"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.553468"
                                 y3="-7.014168"
                                 z3="-2.85928"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.795622"
                                 y3="-2.078645"
                                 z3="-2.714199"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.229099"
                                 y3="-1.376284"
                                 z3="-4.242894"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.500181"
                                 y3="-8.103271"
                                 z3="-1.186689"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.615258"
                                 y3="-10.005837"
                                 z3="-3.084003"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.573041"
                                 y3="-0.736981"
                                 z3="-4.60454"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.712823"
                                 y3="-4.275638"
                                 z3="-6.22632"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.70941"
                                 y3="-2.706083"
                                 z3="-3.524822"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.868955"
                                 y3="-2.367801"
                                 z3="-0.071312"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="1.920126"
                                 y3="-3.914832"
                                 z3="-6.667866"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.467787"
                                 y3="-5.819057"
                                 z3="0.064074"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.446235"
                                 y3="0.186088"
                                 z3="-2.069269"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.214787"
                                 y3="-6.485739"
                                 z3="-1.495376"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.144573"
                                 y3="-2.455152"
                                 z3="-1.612513"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.909343"
                                 y3="-0.844548"
                                 z3="-3.415316"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.536012"
                                 y3="-3.589795"
                                 z3="-5.089178"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.959458"
                                 y3="-7.164573"
                                 z3="-3.99305"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.858341"
                                 y3="-3.108043"
                                 z3="-1.552599"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.870719"
                                 y3="-6.638793"
                                 z3="-0.040341"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.979185"
                                 y3="-5.145554"
                                 z3="-0.485708"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.018145"
                                 y3="-2.288557"
                                 z3="-0.557769"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.280409"
                                 y3="-4.51436"
                                 z3="-2.045869"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.296504"
                                 y3="-7.901277"
                                 z3="-3.183925"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-4(20,21,22)32-7(30,33-5(23,24,25)34-7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12-13,16,20,23,26-27H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.49119613</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00878231</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">0.00295489</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">0.00878231</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00295489</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.31416015</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">0.05281965</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>
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                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24,25)35(2(12,13,14)15)7(30,32-4(20,21,22)33-7)34-6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12,16-17,20,23,26-27H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.49391993</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01609002</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">0.00407022</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">0.01609002</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00407022</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29156493</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">0.06269315</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>
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                                 y3="-2.672328"
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                                 y3="-6.195787"
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                                 y3="-6.195497"
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                                 x3="2.575178"
                                 y3="-9.458292"
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                                 x3="2.464981"
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                                 id="a37"
                                 x3="2.071945"
                                 y3="-4.054513"
                                 z3="-6.720567"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.552859"
                                 y3="-5.764255"
                                 z3="0.072436"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.329534"
                                 y3="0.08359"
                                 z3="-1.85116"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.231883"
                                 y3="-6.467865"
                                 z3="-1.545773"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.179682"
                                 y3="-2.472072"
                                 z3="-1.609268"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.829369"
                                 y3="-0.839647"
                                 z3="-3.292903"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.639066"
                                 y3="-3.61523"
                                 z3="-5.199275"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.944669"
                                 y3="-7.128206"
                                 z3="-3.98868"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.665379"
                                 y3="-3.241792"
                                 z3="-1.618286"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.918346"
                                 y3="-6.559715"
                                 z3="-0.007068"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.051259"
                                 y3="-5.049956"
                                 z3="-0.41362"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.068152"
                                 y3="-2.403092"
                                 z3="-0.448314"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.426306"
                                 y3="-4.923409"
                                 z3="-1.900562"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.082599"
                                 y3="-7.984845"
                                 z3="-3.320011"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-6(27,28,29)35(3(16,17,18)19)7(30,32-4(20,21,22)36(6)7)33-5(23,24,25,26)34(7)2(12,13,14)15;;/h8,12-13,16,20,23-24,27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9s10;s12;s38;s38;s36;s12;s28;/rC:2.5178,-2.6723,-4.1845;-.0135,-3.3815,-3.5179;-.6041,-4.6948,-5.9168;.3294,-2.0526,-6.0147;2.1823,-5.067,-4.3904;3.2429,-7.4468,-5.181;.8537,-6.1958,-2.3008;.4758,-7.5135,-4.9193;2.1234,-8.6137,-2.9111;3.561,-6.066,-2.7256;4.8393,-4.2224,-4.7839;2.011,-4.1569,-1.4836;3.7953,-10.4648,-2.2381;1.08,-10.4312,-.9172;2.0126,.3099,-4.3683;5.3011,-4.5532,-2.147;7.4782,-3.3714,-.826;3.7003,-4.1801,-3.4385;6.3635,-6.1955,-.2067;2.5752,-9.4583,-.8669;1.9629,-7.8656,-.1726;1.1969,-6.749,-1.5579;4.1668,-2.4522,-2.4835;3.5008,-10.2033,.4633;6.2042,-3.2543,-4.0254;6.6792,-.7795,-1.4907;1.1841,-1.4907,-2.2348;6.4366,-7.1494,-2.9494;.7109,-2.1809,-2.8013;5.164,-1.2389,-4.0966;4.4706,-8.0391,-1.1267;3.5457,-9.9809,-3.0539;4.4915,-.6163,-4.4611;2.465,-4.8814,-6.3709;6.6851,-2.5353,-3.5382;4.9474,-2.5029,-.0215;2.0719,-4.0545,-6.7206;3.5529,-5.7643,.0724;3.3295,.0836,-1.8512;5.2319,-6.4679,-1.5458;6.1797,-2.4721,-1.6093;2.8294,-.8396,-3.2929;.6391,-3.6152,-5.1993;1.9447,-7.1282,-3.9887;1.6654,-3.2418,-1.6183;2.9183,-6.5597,-.0071;3.0513,-5.05,-.4136;4.0682,-2.4031,-.4483;1.4263,-4.9234,-1.9006;6.0826,-7.9848,-3.32;/R:/0/N:20,41,43,40,42,44,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,27,33,15,39,7,6,8,11,9,16,1,23,5,10;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,25.1,26.1,28.1,29.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.49472364</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03154030</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">0.00671655</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">0.03154030</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00671655</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06439281</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">0.02005489</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="O"
                                 id="a1"
                                 x3="2.517106"
                                 y3="-2.677359"
                                 z3="-4.191529"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.018807"
                                 y3="-3.362742"
                                 z3="-3.504952"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.615811"
                                 y3="-4.695547"
                                 z3="-5.895769"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.298671"
                                 y3="-2.041827"
                                 z3="-5.998454"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.162314"
                                 y3="-5.068782"
                                 z3="-4.37265"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.229954"
                                 y3="-7.45327"
                                 z3="-5.175802"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.846945"
                                 y3="-6.234181"
                                 z3="-2.274173"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.465092"
                                 y3="-7.516873"
                                 z3="-4.901944"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.120516"
                                 y3="-8.627693"
                                 z3="-2.908275"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.56289"
                                 y3="-6.068507"
                                 z3="-2.726738"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.831415"
                                 y3="-4.234189"
                                 z3="-4.77735"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.006128"
                                 y3="-4.124812"
                                 z3="-1.48234"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.81278"
                                 y3="-10.471062"
                                 z3="-2.266755"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.103552"
                                 y3="-10.479693"
                                 z3="-0.928035"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.041913"
                                 y3="0.303257"
                                 z3="-4.412252"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.285054"
                                 y3="-4.546602"
                                 z3="-2.124214"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.477168"
                                 y3="-3.365989"
                                 z3="-0.827767"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.692349"
                                 y3="-4.182931"
                                 z3="-3.433435"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.335724"
                                 y3="-6.186001"
                                 z3="-0.174059"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.58713"
                                 y3="-9.490805"
                                 z3="-0.878801"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.958842"
                                 y3="-7.907626"
                                 z3="-0.175265"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.184053"
                                 y3="-6.804683"
                                 z3="-1.541488"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.170735"
                                 y3="-2.44804"
                                 z3="-2.490702"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.528791"
                                 y3="-10.229823"
                                 z3="0.442994"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.205223"
                                 y3="-3.269776"
                                 z3="-4.019264"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.682261"
                                 y3="-0.774701"
                                 z3="-1.500865"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.20381"
                                 y3="-1.462077"
                                 z3="-2.250264"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.454822"
                                 y3="-7.123055"
                                 z3="-2.921476"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.720105"
                                 y3="-2.156917"
                                 z3="-2.802726"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.18131"
                                 y3="-1.260645"
                                 z3="-4.117413"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.475808"
                                 y3="-8.042711"
                                 z3="-1.135944"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.569845"
                                 y3="-9.966605"
                                 z3="-3.071735"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.51187"
                                 y3="-0.639698"
                                 z3="-4.490931"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.494429"
                                 y3="-4.81697"
                                 z3="-6.333694"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.690568"
                                 y3="-2.54955"
                                 z3="-3.538415"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.946196"
                                 y3="-2.484428"
                                 z3="-0.020358"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.051685"
                                 y3="-4.032367"
                                 z3="-6.71927"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.517567"
                                 y3="-5.781393"
                                 z3="0.065436"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.353394"
                                 y3="0.107007"
                                 z3="-1.891455"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.225558"
                                 y3="-6.461237"
                                 z3="-1.531613"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.178278"
                                 y3="-2.466289"
                                 z3="-1.609853"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.849013"
                                 y3="-0.835955"
                                 z3="-3.318494"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.624343"
                                 y3="-3.605082"
                                 z3="-5.19245"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.938178"
                                 y3="-7.134771"
                                 z3="-3.97573"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.679609"
                                 y3="-3.201967"
                                 z3="-1.614938"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.896747"
                                 y3="-6.587091"
                                 z3="-0.016515"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.015457"
                                 y3="-5.07126"
                                 z3="-0.424379"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.064399"
                                 y3="-2.40764"
                                 z3="-0.445353"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.397484"
                                 y3="-4.865835"
                                 z3="-1.907029"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.115583"
                                 y3="-7.961708"
                                 z3="-3.298171"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24,25)35(2(12,13,14)15)7(30,32-4(20,21,22)33-7)34-6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12,16-17,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.5171,-2.6774,-4.1915;-.0188,-3.3627,-3.505;-.6158,-4.6955,-5.8958;.2987,-2.0418,-5.9985;2.1623,-5.0688,-4.3727;3.23,-7.4533,-5.1758;.8469,-6.2342,-2.2742;.4651,-7.5169,-4.9019;2.1205,-8.6277,-2.9083;3.5629,-6.0685,-2.7267;4.8314,-4.2342,-4.7774;2.0061,-4.1248,-1.4823;3.8128,-10.4711,-2.2668;1.1036,-10.4797,-.928;2.0419,.3033,-4.4123;5.2851,-4.5466,-2.1242;7.4772,-3.366,-.8278;3.6923,-4.1829,-3.4334;6.3357,-6.186,-.1741;2.5871,-9.4908,-.8788;1.9588,-7.9076,-.1753;1.1841,-6.8047,-1.5415;4.1707,-2.448,-2.4907;3.5288,-10.2298,.443;6.2052,-3.2698,-4.0193;6.6823,-.7747,-1.5009;1.2038,-1.4621,-2.2503;6.4548,-7.1231,-2.9215;.7201,-2.1569,-2.8027;5.1813,-1.2606,-4.1174;4.4758,-8.0427,-1.1359;3.5698,-9.9666,-3.0717;4.5119,-.6397,-4.4909;2.4944,-4.817,-6.3337;6.6906,-2.5495,-3.5384;4.9462,-2.4844,-.0204;2.0517,-4.0324,-6.7193;3.5176,-5.7814,.0654;3.3534,.107,-1.8915;5.2256,-6.4612,-1.5316;6.1783,-2.4663,-1.6099;2.849,-.836,-3.3185;.6243,-3.6051,-5.1925;1.9382,-7.1348,-3.9757;1.6796,-3.202,-1.6149;2.8967,-6.5871,-.0165;3.0155,-5.0713,-.4244;4.0644,-2.4076,-.4454;1.3975,-4.8658,-1.907;6.1156,-7.9617,-3.2982;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,7,6,8,27,33,15,39,11,9,10,16,1,5,23;12;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(24,25)(26,27)(28,29)(32,33);;/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.49678178</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02490403</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">0.00561997</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">0.02490403</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00561997</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16537919</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">0.03419309</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="O"
                                 id="a1"
                                 x3="2.508288"
                                 y3="-2.693067"
                                 z3="-4.198773"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.020171"
                                 y3="-3.386057"
                                 z3="-3.459382"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.633457"
                                 y3="-4.705415"
                                 z3="-5.855837"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.215436"
                                 y3="-2.023479"
                                 z3="-5.928843"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.134549"
                                 y3="-5.07683"
                                 z3="-4.34232"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.243249"
                                 y3="-7.455024"
                                 z3="-5.163675"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.813506"
                                 y3="-6.298279"
                                 z3="-2.275804"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.474097"
                                 y3="-7.517203"
                                 z3="-4.916308"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.123142"
                                 y3="-8.64687"
                                 z3="-2.908851"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.563862"
                                 y3="-6.075759"
                                 z3="-2.717926"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.823566"
                                 y3="-4.261408"
                                 z3="-4.767319"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.004356"
                                 y3="-4.090854"
                                 z3="-1.487508"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.82309"
                                 y3="-10.493464"
                                 z3="-2.28932"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.12654"
                                 y3="-10.535339"
                                 z3="-0.949042"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.072754"
                                 y3="0.282597"
                                 z3="-4.474965"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.251894"
                                 y3="-4.541885"
                                 z3="-2.08902"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.459421"
                                 y3="-3.347099"
                                 z3="-0.801763"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.678272"
                                 y3="-4.193713"
                                 z3="-3.427363"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.293249"
                                 y3="-6.179952"
                                 z3="-0.130064"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.596836"
                                 y3="-9.526119"
                                 z3="-0.895839"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.959423"
                                 y3="-7.955062"
                                 z3="-0.178527"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.169337"
                                 y3="-6.854129"
                                 z3="-1.541332"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.173249"
                                 y3="-2.446779"
                                 z3="-2.509523"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.544395"
                                 y3="-10.261929"
                                 z3="0.426138"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.191925"
                                 y3="-3.308235"
                                 z3="-4.006041"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.682569"
                                 y3="-0.770213"
                                 z3="-1.536663"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.245762"
                                 y3="-1.422905"
                                 z3="-2.24788"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.489643"
                                 y3="-7.079883"
                                 z3="-2.889524"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.741105"
                                 y3="-2.116019"
                                 z3="-2.780532"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.204716"
                                 y3="-1.302363"
                                 z3="-4.167195"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.485839"
                                 y3="-8.060256"
                                 z3="-1.153558"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.601466"
                                 y3="-9.964844"
                                 z3="-3.085205"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.5402"
                                 y3="-0.676648"
                                 z3="-4.54088"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.58119"
                                 y3="-4.651591"
                                 z3="-6.273294"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.698662"
                                 y3="-2.595508"
                                 z3="-3.535968"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.924652"
                                 y3="-2.446305"
                                 z3="-0.031018"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.007369"
                                 y3="-3.988042"
                                 z3="-6.707961"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.48472"
                                 y3="-5.804209"
                                 z3="0.062261"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.39572"
                                 y3="0.140593"
                                 z3="-1.961088"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.218514"
                                 y3="-6.462885"
                                 z3="-1.513758"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.167866"
                                 y3="-2.45965"
                                 z3="-1.610376"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.878324"
                                 y3="-0.835516"
                                 z3="-3.359128"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.592244"
                                 y3="-3.595535"
                                 z3="-5.165234"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.938434"
                                 y3="-7.146903"
                                 z3="-3.971517"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.728147"
                                 y3="-3.147143"
                                 z3="-1.601803"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.877437"
                                 y3="-6.619676"
                                 z3="-0.027069"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.985059"
                                 y3="-5.103341"
                                 z3="-0.441722"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.048007"
                                 y3="-2.388626"
                                 z3="-0.469403"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.341398"
                                 y3="-4.747646"
                                 z3="-1.946278"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.178192"
                                 y3="-7.932027"
                                 z3="-3.258652"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24,25)35(2(12,13,14)15)7(30,32-4(20,21,22)33-7)34-6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12,16-17,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.5083,-2.6931,-4.1988;-.0202,-3.3861,-3.4594;-.6335,-4.7054,-5.8558;.2154,-2.0235,-5.9288;2.1345,-5.0768,-4.3423;3.2432,-7.455,-5.1637;.8135,-6.2983,-2.2758;.4741,-7.5172,-4.9163;2.1231,-8.6469,-2.9089;3.5639,-6.0758,-2.7179;4.8236,-4.2614,-4.7673;2.0044,-4.0909,-1.4875;3.8231,-10.4935,-2.2893;1.1265,-10.5353,-.949;2.0728,.2826,-4.475;5.2519,-4.5419,-2.089;7.4594,-3.3471,-.8018;3.6783,-4.1937,-3.4274;6.2932,-6.18,-.1301;2.5968,-9.5261,-.8958;1.9594,-7.9551,-.1785;1.1693,-6.8541,-1.5413;4.1732,-2.4468,-2.5095;3.5444,-10.2619,.4261;6.1919,-3.3082,-4.006;6.6826,-.7702,-1.5367;1.2458,-1.4229,-2.2479;6.4896,-7.0799,-2.8895;.7411,-2.116,-2.7805;5.2047,-1.3024,-4.1672;4.4858,-8.0603,-1.1536;3.6015,-9.9648,-3.0852;4.5402,-.6766,-4.5409;2.5812,-4.6516,-6.2733;6.6987,-2.5955,-3.536;4.9247,-2.4463,-.031;2.0074,-3.988,-6.708;3.4847,-5.8042,.0623;3.3957,.1406,-1.9611;5.2185,-6.4629,-1.5138;6.1679,-2.4596,-1.6104;2.8783,-.8355,-3.3591;.5922,-3.5955,-5.1652;1.9384,-7.1469,-3.9715;1.7281,-3.1471,-1.6018;2.8774,-6.6197,-.0271;2.9851,-5.1033,-.4417;4.048,-2.3886,-.4694;1.3414,-4.7476,-1.9463;6.1782,-7.932,-3.2587;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,7,6,8,27,33,15,39,11,9,10,16,1,5,23;12;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(24,25)(26,27)(28,29)(32,33);;/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.49737973</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01853885</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">0.00415562</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">0.01853885</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00415562</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09165286</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">0.02527718</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>
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                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24,25)35(2(12,13,14)15)7(30,32-4(20,21,22)33-7)34-6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12,16-17,20,23,26-27H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.49952223</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01414658</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">0.00329288</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">0.01414658</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00329288</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17941762</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">0.04626627</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>
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                                 y3="-2.698375"
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                                 id="a37"
                                 x3="2.113393"
                                 y3="-3.937648"
                                 z3="-6.740466"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.608168"
                                 y3="-5.757007"
                                 z3="0.037052"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.343962"
                                 y3="0.055692"
                                 z3="-1.851875"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.259898"
                                 y3="-6.482109"
                                 z3="-1.581458"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.145451"
                                 y3="-2.464296"
                                 z3="-1.588224"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.838699"
                                 y3="-0.862563"
                                 z3="-3.290789"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.620449"
                                 y3="-3.599336"
                                 z3="-5.242042"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.930655"
                                 y3="-7.138217"
                                 z3="-3.974035"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.613353"
                                 y3="-3.302257"
                                 z3="-1.675945"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.961278"
                                 y3="-6.542053"
                                 z3="-0.037749"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.121438"
                                 y3="-5.025331"
                                 z3="-0.440603"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.034609"
                                 y3="-2.634543"
                                 z3="-0.457964"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.430664"
                                 y3="-5.018716"
                                 z3="-1.902983"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.131211"
                                 y3="-7.951847"
                                 z3="-3.369315"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24,25)35(2(12,13,14)15)7(30,32-4(20,21,22)33-7)34-6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12,16-17,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.5213,-2.6984,-4.1958;-.0622,-3.3843,-3.5561;-.56,-4.7425,-5.9433;.2788,-2.0362,-6.0283;2.121,-5.0681,-4.3864;3.1848,-7.5127,-5.2011;.8529,-6.1877,-2.2696;.4097,-7.4636,-4.8408;2.0901,-8.5828,-2.8438;3.6163,-6.0759,-2.7947;4.8298,-4.2199,-4.8047;2.0135,-4.1969,-1.5092;3.7191,-10.5042,-2.1985;1.0533,-10.4152,-.8575;2.0335,.3117,-4.3505;5.2986,-4.5478,-2.1507;7.4866,-3.3254,-.834;3.6947,-4.1884,-3.4578;6.3822,-6.208,-.237;2.5506,-9.4463,-.8189;1.9624,-7.8382,-.1514;1.2039,-6.7339,-1.5205;4.1627,-2.4792,-2.4944;3.4539,-10.1718,.5412;6.1694,-3.2184,-4.0134;6.5952,-.7616,-1.4465;1.206,-1.5211,-2.2446;6.492,-7.1326,-2.975;.7015,-2.1953,-2.8182;5.1827,-1.2643,-4.1599;4.4844,-8.0531,-1.1649;3.5986,-9.9299,-2.9847;4.5071,-.6188,-4.4752;2.6546,-4.5991,-6.2581;6.6795,-2.5165,-3.5344;4.9062,-2.582,-.0079;2.1134,-3.9376,-6.7405;3.6082,-5.757,.0371;3.344,.0557,-1.8519;5.2599,-6.4821,-1.5815;6.1455,-2.4643,-1.5882;2.8387,-.8626,-3.2908;.6204,-3.5993,-5.242;1.9307,-7.1382,-3.974;1.6134,-3.3023,-1.6759;2.9613,-6.5421,-.0377;3.1214,-5.0253,-.4406;4.0346,-2.6345,-.458;1.4307,-5.0187,-1.903;6.1312,-7.9518,-3.3693;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,7,6,8,27,33,15,39,11,9,10,16,1,5,23;12;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(24,25)(26,27)(28,29)(32,33);;/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50204739</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02889347</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">0.00512502</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">0.02889347</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00512502</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11695096</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">0.02303083</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="O"
                                 id="a1"
                                 x3="2.528169"
                                 y3="-2.703642"
                                 z3="-4.195746"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.061524"
                                 y3="-3.337434"
                                 z3="-3.536979"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.582113"
                                 y3="-4.734242"
                                 z3="-5.897904"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.267565"
                                 y3="-2.035899"
                                 z3="-6.03982"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.096289"
                                 y3="-5.064721"
                                 z3="-4.365945"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.173369"
                                 y3="-7.536927"
                                 z3="-5.214026"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.802494"
                                 y3="-6.269311"
                                 z3="-2.255662"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.415886"
                                 y3="-7.448621"
                                 z3="-4.841678"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.095789"
                                 y3="-8.578798"
                                 z3="-2.837663"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.630448"
                                 y3="-6.073166"
                                 z3="-2.809994"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.827378"
                                 y3="-4.222179"
                                 z3="-4.800657"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.037848"
                                 y3="-4.154243"
                                 z3="-1.50067"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.708371"
                                 y3="-10.52216"
                                 z3="-2.205834"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.05723"
                                 y3="-10.429621"
                                 z3="-0.862986"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.053589"
                                 y3="0.306831"
                                 z3="-4.391882"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.298902"
                                 y3="-4.539742"
                                 z3="-2.131564"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.487557"
                                 y3="-3.286219"
                                 z3="-0.809489"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.697017"
                                 y3="-4.183353"
                                 z3="-3.447523"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.383109"
                                 y3="-6.206343"
                                 z3="-0.236453"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.549989"
                                 y3="-9.455344"
                                 z3="-0.82232"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.96341"
                                 y3="-7.84866"
                                 z3="-0.156388"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.132558"
                                 y3="-6.850828"
                                 z3="-1.523744"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.16785"
                                 y3="-2.473709"
                                 z3="-2.500535"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.451923"
                                 y3="-10.172628"
                                 z3="0.543632"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.173924"
                                 y3="-3.216578"
                                 z3="-3.989992"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.566714"
                                 y3="-0.742567"
                                 z3="-1.437787"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.233335"
                                 y3="-1.495661"
                                 z3="-2.252281"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.51111"
                                 y3="-7.113924"
                                 z3="-2.976886"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.708582"
                                 y3="-2.165278"
                                 z3="-2.815399"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.199005"
                                 y3="-1.280823"
                                 z3="-4.19221"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.495667"
                                 y3="-8.060666"
                                 z3="-1.183331"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.628922"
                                 y3="-9.924031"
                                 z3="-2.97854"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.522558"
                                 y3="-0.63839"
                                 z3="-4.512078"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.661131"
                                 y3="-4.565372"
                                 z3="-6.194366"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.697528"
                                 y3="-2.52302"
                                 z3="-3.514505"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.879068"
                                 y3="-2.581385"
                                 z3="-0.005495"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.098757"
                                 y3="-3.954179"
                                 z3="-6.717947"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.603972"
                                 y3="-5.772361"
                                 z3="0.011814"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.366627"
                                 y3="0.08279"
                                 z3="-1.898198"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.267263"
                                 y3="-6.482271"
                                 z3="-1.584423"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.132723"
                                 y3="-2.448742"
                                 z3="-1.567775"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.853855"
                                 y3="-0.858258"
                                 z3="-3.317784"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.605644"
                                 y3="-3.585189"
                                 z3="-5.225896"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.938343"
                                 y3="-7.139574"
                                 z3="-3.974635"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.623985"
                                 y3="-3.271042"
                                 z3="-1.682873"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.961292"
                                 y3="-6.561018"
                                 z3="-0.058196"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.109629"
                                 y3="-5.048683"
                                 z3="-0.470638"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.016686"
                                 y3="-2.691349"
                                 z3="-0.462719"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.439435"
                                 y3="-4.982025"
                                 z3="-1.87892"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.149189"
                                 y3="-7.927944"
                                 z3="-3.379755"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24,25)35(2(12,13,14)15)7(30,32-4(20,21,22)33-7)34-6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12,16-17,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.5282,-2.7036,-4.1957;-.0615,-3.3374,-3.537;-.5821,-4.7342,-5.8979;.2676,-2.0359,-6.0398;2.0963,-5.0647,-4.3659;3.1734,-7.5369,-5.214;.8025,-6.2693,-2.2557;.4159,-7.4486,-4.8417;2.0958,-8.5788,-2.8377;3.6304,-6.0732,-2.81;4.8274,-4.2222,-4.8007;2.0378,-4.1542,-1.5007;3.7084,-10.5222,-2.2058;1.0572,-10.4296,-.863;2.0536,.3068,-4.3919;5.2989,-4.5397,-2.1316;7.4876,-3.2862,-.8095;3.697,-4.1834,-3.4475;6.3831,-6.2063,-.2365;2.55,-9.4553,-.8223;1.9634,-7.8487,-.1564;1.1326,-6.8508,-1.5237;4.1678,-2.4737,-2.5005;3.4519,-10.1726,.5436;6.1739,-3.2166,-3.99;6.5667,-.7426,-1.4378;1.2333,-1.4957,-2.2523;6.5111,-7.1139,-2.9769;.7086,-2.1653,-2.8154;5.199,-1.2808,-4.1922;4.4957,-8.0607,-1.1833;3.6289,-9.924,-2.9785;4.5226,-.6384,-4.5121;2.6611,-4.5654,-6.1944;6.6975,-2.523,-3.5145;4.8791,-2.5814,-.0055;2.0988,-3.9542,-6.7179;3.604,-5.7724,.0118;3.3666,.0828,-1.8982;5.2673,-6.4823,-1.5844;6.1327,-2.4487,-1.5678;2.8539,-.8583,-3.3178;.6056,-3.5852,-5.2259;1.9383,-7.1396,-3.9746;1.624,-3.271,-1.6829;2.9613,-6.561,-.0582;3.1096,-5.0487,-.4706;4.0167,-2.6913,-.4627;1.4394,-4.982,-1.8789;6.1492,-7.9279,-3.3798;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,7,6,8,27,33,15,39,11,9,10,16,1,5,23;12;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(24,25)(26,27)(28,29)(32,33);;/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50321853</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01342005</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">0.00342856</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">0.01342005</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342856</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11369476</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">0.02976141</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="O"
                                 id="a1"
                                 x3="2.526002"
                                 y3="-2.70763"
                                 z3="-4.204607"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.048218"
                                 y3="-3.315461"
                                 z3="-3.533344"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.596148"
                                 y3="-4.719905"
                                 z3="-5.892318"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.234428"
                                 y3="-2.022404"
                                 z3="-6.024346"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.081132"
                                 y3="-5.069614"
                                 z3="-4.340962"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.163768"
                                 y3="-7.527248"
                                 z3="-5.195361"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.820929"
                                 y3="-6.282143"
                                 z3="-2.218222"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.406284"
                                 y3="-7.453645"
                                 z3="-4.82521"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.092734"
                                 y3="-8.603463"
                                 z3="-2.836902"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.618943"
                                 y3="-6.07866"
                                 z3="-2.794841"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.821988"
                                 y3="-4.24668"
                                 z3="-4.787654"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.025626"
                                 y3="-4.116799"
                                 z3="-1.503664"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.738416"
                                 y3="-10.524127"
                                 z3="-2.25808"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.0996"
                                 y3="-10.509728"
                                 z3="-0.882584"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.07554"
                                 y3="0.29164"
                                 z3="-4.440149"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.264702"
                                 y3="-4.537103"
                                 z3="-2.094697"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.470522"
                                 y3="-3.288656"
                                 z3="-0.794715"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.683375"
                                 y3="-4.189923"
                                 z3="-3.439743"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.337208"
                                 y3="-6.197554"
                                 z3="-0.186724"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.575968"
                                 y3="-9.509901"
                                 z3="-0.844592"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.975949"
                                 y3="-7.924532"
                                 z3="-0.140811"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.156465"
                                 y3="-6.867718"
                                 z3="-1.494358"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.172901"
                                 y3="-2.466571"
                                 z3="-2.510742"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.514246"
                                 y3="-10.23294"
                                 z3="0.494317"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.172774"
                                 y3="-3.255592"
                                 z3="-3.98236"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.581259"
                                 y3="-0.74187"
                                 z3="-1.466842"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.265836"
                                 y3="-1.453582"
                                 z3="-2.242134"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.530076"
                                 y3="-7.073125"
                                 z3="-2.936375"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.726882"
                                 y3="-2.122953"
                                 z3="-2.787616"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.216424"
                                 y3="-1.293303"
                                 z3="-4.207374"/>
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                                 id="a31"
                                 x3="4.504551"
                                 y3="-8.069491"
                                 z3="-1.194766"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.615813"
                                 y3="-9.928998"
                                 z3="-3.027637"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.538349"
                                 y3="-0.66356"
                                 z3="-4.548271"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.670703"
                                 y3="-4.54136"
                                 z3="-6.198418"/>
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                                 id="a35"
                                 x3="6.697158"
                                 y3="-2.557269"
                                 z3="-3.513573"/>
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                                 id="a36"
                                 x3="4.869806"
                                 y3="-2.531365"
                                 z3="-0.014407"/>
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                                 id="a37"
                                 x3="2.073595"
                                 y3="-3.96782"
                                 z3="-6.723417"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.552349"
                                 y3="-5.797343"
                                 z3="0.015986"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.403986"
                                 y3="0.112336"
                                 z3="-1.945346"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.251976"
                                 y3="-6.476253"
                                 z3="-1.557537"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.129856"
                                 y3="-2.444971"
                                 z3="-1.572997"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.876872"
                                 y3="-0.851973"
                                 z3="-3.344244"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.59996"
                                 y3="-3.576663"
                                 z3="-5.224397"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.925489"
                                 y3="-7.144227"
                                 z3="-3.954047"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.662865"
                                 y3="-3.207722"
                                 z3="-1.664978"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.936016"
                                 y3="-6.607654"
                                 z3="-0.053691"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.044638"
                                 y3="-5.092996"
                                 z3="-0.479794"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.00484"
                                 y3="-2.616073"
                                 z3="-0.472015"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.372041"
                                 y3="-4.86833"
                                 z3="-1.911997"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.191573"
                                 y3="-7.895577"
                                 z3="-3.344094"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24,25)35(2(12,13,14)15)7(30,32-4(20,21,22)33-7)34-6(26,27,28,29)36(7)3(16,17,18)19;;/h8,12,16-17,20,23,26-27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OOO1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9;s12;s38;s38;s36;s12;s28;/rC:2.526,-2.7076,-4.2046;-.0482,-3.3155,-3.5333;-.5961,-4.7199,-5.8923;.2344,-2.0224,-6.0243;2.0811,-5.0696,-4.341;3.1638,-7.5272,-5.1954;.8209,-6.2821,-2.2182;.4063,-7.4536,-4.8252;2.0927,-8.6035,-2.8369;3.6189,-6.0787,-2.7948;4.822,-4.2467,-4.7877;2.0256,-4.1168,-1.5037;3.7384,-10.5241,-2.2581;1.0996,-10.5097,-.8826;2.0755,.2916,-4.4401;5.2647,-4.5371,-2.0947;7.4705,-3.2887,-.7947;3.6834,-4.1899,-3.4397;6.3372,-6.1976,-.1867;2.576,-9.5099,-.8446;1.9759,-7.9245,-.1408;1.1565,-6.8677,-1.4944;4.1729,-2.4666,-2.5107;3.5142,-10.2329,.4943;6.1728,-3.2556,-3.9824;6.5813,-.7419,-1.4668;1.2658,-1.4536,-2.2421;6.5301,-7.0731,-2.9364;.7269,-2.123,-2.7876;5.2164,-1.2933,-4.2074;4.5046,-8.0695,-1.1948;3.6158,-9.929,-3.0276;4.5383,-.6636,-4.5483;2.6707,-4.5414,-6.1984;6.6972,-2.5573,-3.5136;4.8698,-2.5314,-.0144;2.0736,-3.9678,-6.7234;3.5523,-5.7973,.016;3.404,.1123,-1.9453;5.252,-6.4763,-1.5575;6.1299,-2.445,-1.573;2.8769,-.852,-3.3442;.6,-3.5767,-5.2244;1.9255,-7.1442,-3.954;1.6629,-3.2077,-1.665;2.936,-6.6077,-.0537;3.0446,-5.093,-.4798;4.0048,-2.6161,-.472;1.372,-4.8683,-1.912;6.1916,-7.8956,-3.3441;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,7,6,8,27,33,15,39,11,9,10,16,1,5,23;12;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(24,25)(26,27)(28,29)(32,33);;/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,24.1,25.1,28.1,29.1,30.1,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50323660</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01583000</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">0.00309307</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">0.01583000</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00309307</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08356745</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">0.01958839</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="O"
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                                 x3="2.529958"
                                 y3="-2.706544"
                                 z3="-4.202869"/>
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                                 id="a2"
                                 x3="-0.052484"
                                 y3="-3.324776"
                                 z3="-3.558888"/>
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                                 z3="-5.918159"/>
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                                 y3="-2.028966"
                                 z3="-6.047996"/>
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                                 y3="-5.067062"
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                                 y3="-7.545442"
                                 z3="-5.205963"/>
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                                 z3="-2.812556"/>
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                                 z3="-1.507153"/>
                           <atom elementType="O"
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                                 y3="-10.522417"
                                 z3="-2.234679"/>
                           <atom elementType="O"
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                                 x3="1.072952"
                                 y3="-10.465685"
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                           <atom elementType="O"
                                 id="a15"
                                 x3="2.054087"
                                 y3="0.295753"
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                                 x3="3.691595"
                                 y3="-4.18692"
                                 z3="-3.443944"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.367041"
                                 y3="-6.206439"
                                 z3="-0.216274"/>
                           <atom elementType="Mo"
                                 id="a20"
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                           <atom elementType="O"
                                 id="a21"
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                                 y3="-2.470008"
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                                 x3="3.492686"
                                 y3="-10.208917"
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                                 id="a25"
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                                 y3="-3.231668"
                                 z3="-3.981052"/>
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                                 id="a26"
                                 x3="6.558835"
                                 y3="-0.738619"
                                 z3="-1.43922"/>
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                                 id="a27"
                                 x3="1.253898"
                                 y3="-1.486247"
                                 z3="-2.236068"/>
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                                 id="a28"
                                 x3="6.529313"
                                 y3="-7.087326"
                                 z3="-2.962307"/>
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                                 id="a29"
                                 x3="0.72143"
                                 y3="-2.14606"
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                                 id="a30"
                                 x3="5.205698"
                                 y3="-1.276456"
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                                 id="a32"
                                 x3="3.586306"
                                 y3="-9.933769"
                                 z3="-3.009778"/>
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                                 id="a33"
                                 x3="4.524524"
                                 y3="-0.646795"
                                 z3="-4.527519"/>
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                                 id="a34"
                                 x3="2.679486"
                                 y3="-4.557399"
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                                 id="a35"
                                 x3="6.696054"
                                 y3="-2.53618"
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                                 y3="-5.783188"
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                                 id="a39"
                                 x3="3.386981"
                                 y3="0.091708"
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                                 y3="-2.444644"
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                                 x3="2.862173"
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                                 z3="-3.324636"/>
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                                 y3="-3.582339"
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                                 id="a44"
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                                 x3="2.963814"
                                 y3="-6.587903"
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                                 y3="-5.076287"
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                                 x3="4.00069"
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                                 x3="6.175002"
                                 y3="-7.896837"
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                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-6(27,28,29)35(3(16,17,18)19)7(30,32-4(20,21,22)36(6)7)33-5(23,24,25,26)34(7)2(12,13,14)15;;/h8,12-13,16,20,23-24,27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9s10;s12;s38;s38;s36;s12;s28;/rC:2.53,-2.7065,-4.2029;-.0525,-3.3248,-3.5589;-.5762,-4.7289,-5.9182;.2496,-2.029,-6.048;2.0867,-5.0671,-4.3534;3.1475,-7.5454,-5.206;.8299,-6.2463,-2.2166;.3941,-7.4363,-4.8097;2.0833,-8.5817,-2.8233;3.63,-6.08,-2.8126;4.8266,-4.2345,-4.7957;2.038,-4.144,-1.5072;3.7037,-10.5224,-2.2347;1.073,-10.4657,-.8542;2.0541,.2958,-4.4044;5.2777,-4.5396,-2.1095;7.473,-3.2824,-.7927;3.6916,-4.1869,-3.4439;6.367,-6.2064,-.2163;2.5614,-9.4834,-.8256;1.9836,-7.8869,-.1298;1.1616,-6.831,-1.4904;4.1715,-2.47,-2.5079;3.4927,-10.2089,.5171;6.1739,-3.2317,-3.9811;6.5588,-.7386,-1.4392;1.2539,-1.4862,-2.2361;6.5293,-7.0873,-2.9623;.7214,-2.1461,-2.8012;5.2057,-1.2765,-4.1928;4.507,-8.0672,-1.1963;3.5863,-9.9338,-3.0098;4.5245,-.6468,-4.5275;2.6795,-4.5574,-6.2198;6.6961,-2.5362,-3.5058;4.8626,-2.5622,-.0104;2.0975,-3.9634,-6.7386;3.5882,-5.7832,.0071;3.387,.0917,-1.9154;5.2645,-6.4811,-1.5729;6.1239,-2.4446,-1.5639;2.8622,-.8585,-3.3246;.6126,-3.5823,-5.2431;1.9255,-7.1363,-3.9579;1.638,-3.2542,-1.6842;2.9638,-6.5879,-.0532;3.0778,-5.0763,-.4843;4.0007,-2.661,-.4715;1.4146,-4.9519,-1.8906;6.175,-7.8968,-3.3827;/R:/0/N:20,41,43,40,42,44,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,27,33,15,39,7,6,8,11,9,16,1,23,5,10;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,25.1,26.1,28.1,29.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50493239</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00879067</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">0.00235677</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">0.00879067</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00235677</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10027208</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">0.02975474</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">
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                                 x3="2.538665"
                                 y3="-2.706491"
                                 z3="-4.204101"/>
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                                 z3="-3.613157"/>
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                                 y3="-2.043045"
                                 z3="-6.128158"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.080087"
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                                 x3="3.100141"
                                 y3="-7.574681"
                                 z3="-5.217562"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.851385"
                                 y3="-6.191797"
                                 z3="-2.184106"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.358066"
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                                 z3="-4.76049"/>
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                                 id="a9"
                                 x3="2.063675"
                                 y3="-8.549935"
                                 z3="-2.794979"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.640516"
                                 y3="-6.084613"
                                 z3="-2.842845"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.828079"
                                 y3="-4.221444"
                                 z3="-4.801611"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.056893"
                                 y3="-4.174278"
                                 z3="-1.51295"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.65302"
                                 y3="-10.519425"
                                 z3="-2.220263"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.048777"
                                 y3="-10.418282"
                                 z3="-0.805623"/>
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                                 x3="2.02558"
                                 y3="0.291234"
                                 z3="-4.380152"/>
                           <atom elementType="O"
                                 id="a16"
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                                 y3="-4.542704"
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                                 y3="-3.266634"
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                                 y3="-4.181451"
                                 z3="-3.44548"/>
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                                 y3="-6.23267"
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                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.551612"
                                 y3="-9.457661"
                                 z3="-0.801867"/>
                           <atom elementType="O"
                                 id="a21"
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                                 y3="-7.849854"
                                 z3="-0.103442"/>
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                                 x3="1.186101"
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                                 id="a24"
                                 x3="3.492508"
                                 y3="-10.188792"
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                                 id="a25"
                                 x3="6.182242"
                                 y3="-3.207016"
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                                 y3="-0.731176"
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                                 id="a27"
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                                 y3="-1.521526"
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                                 id="a28"
                                 x3="6.526633"
                                 y3="-7.094799"
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                                 id="a29"
                                 x3="0.717794"
                                 y3="-2.166226"
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                                 id="a30"
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                                 y3="-1.258803"
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                                 id="a31"
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                                 y3="-9.938635"
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                                 x3="2.707938"
                                 y3="-4.589933"
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                                 y3="-2.601481"
                                 z3="0.001254"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.142935"
                                 y3="-3.97921"
                                 z3="-6.750292"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.651633"
                                 y3="-5.777513"
                                 z3="-0.003065"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.371248"
                                 y3="0.077854"
                                 z3="-1.897386"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.284329"
                                 y3="-6.492268"
                                 z3="-1.604373"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.097987"
                                 y3="-2.441839"
                                 z3="-1.535436"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.844423"
                                 y3="-0.86491"
                                 z3="-3.310375"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.633857"
                                 y3="-3.58129"
                                 z3="-5.279179"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.914841"
                                 y3="-7.120745"
                                 z3="-3.951368"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.612166"
                                 y3="-3.311285"
                                 z3="-1.710311"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.017913"
                                 y3="-6.576629"
                                 z3="-0.049166"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.136279"
                                 y3="-5.059594"
                                 z3="-0.476598"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.970543"
                                 y3="-2.720748"
                                 z3="-0.466822"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.455404"
                                 y3="-5.05217"
                                 z3="-1.856851"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.140646"
                                 y3="-7.879773"
                                 z3="-3.461045"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O2.8H2O.21O/c;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1-2H;8*1H2;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH10Mo7O30.H2O/c8-1(9,10,11)31-6(27,28,34-38-30)36(3(16,17,18)19)7(29,32-4(20,21,22)37(6)7)33-5(23,24,25,26)35(7)2(12,13,14)15;/h8,12-13,16,20,23-24,30,34H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7,12,49;38;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/E:;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1O3O1O3O1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9s10;s12;s38;s38;s36;s7s12;s28;/rC:2.5387,-2.7065,-4.2041;-.0614,-3.3021,-3.6132;-.549,-4.7303,-5.9601;.2947,-2.043,-6.1282;2.0801,-5.0615,-4.3586;3.1001,-7.5747,-5.2176;.8514,-6.1918,-2.1841;.3581,-7.4034,-4.7605;2.0637,-8.5499,-2.795;3.6405,-6.0846,-2.8428;4.8281,-4.2214,-4.8016;2.0569,-4.1743,-1.513;3.653,-10.5194,-2.2203;1.0488,-10.4183,-.8056;2.0256,.2912,-4.3802;5.2848,-4.5427,-2.116;7.4559,-3.2666,-.7625;3.6971,-4.1815,-3.4455;6.4189,-6.2327,-.2738;2.5516,-9.4577,-.8019;2.0095,-7.8499,-.1034;1.1861,-6.7747,-1.4587;4.1668,-2.4728,-2.5031;3.4925,-10.1888,.5314;6.1822,-3.207,-3.9592;6.5059,-.7312,-1.3892;1.2454,-1.5215,-2.231;6.5266,-7.0948,-3.0212;.7178,-2.1662,-2.8194;5.1932,-1.2588,-4.1732;4.5181,-8.0714,-1.2206;3.5321,-9.9386,-3.0006;4.5083,-.6355,-4.5118;2.7079,-4.5899,-6.2335;6.6973,-2.5146,-3.4739;4.8265,-2.6015,.0013;2.1429,-3.9792,-6.7503;3.6516,-5.7775,-.0031;3.3712,.0779,-1.8974;5.2843,-6.4923,-1.6044;6.098,-2.4418,-1.5354;2.8444,-.8649,-3.3104;.6339,-3.5813,-5.2792;1.9148,-7.1207,-3.9514;1.6122,-3.3113,-1.7103;3.0179,-6.5766,-.0492;3.1363,-5.0596,-.4766;3.9705,-2.7207,-.4668;1.4554,-5.0522,-1.8569;6.1406,-7.8798,-3.461;/R:/0/N:20,41,43,40,42,44,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,27,33,15,39,6,8,11,12,9,16,1,7,23,5,10,49;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,25.1,26.1,27.1,28.1,29.1,34.3,35.3,36.3,37.3,38.2;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50612882</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01934803</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">0.00300126</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">0.01934803</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00300126</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03643969</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">0.01181224</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="O"
                                 id="a1"
                                 x3="2.540182"
                                 y3="-2.709268"
                                 z3="-4.20948"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.059541"
                                 y3="-3.287131"
                                 z3="-3.628142"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.546534"
                                 y3="-4.725467"
                                 z3="-5.970547"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.301496"
                                 y3="-2.043114"
                                 z3="-6.148987"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.069141"
                                 y3="-5.062072"
                                 z3="-4.345063"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.076351"
                                 y3="-7.581713"
                                 z3="-5.215412"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.854184"
                                 y3="-6.189367"
                                 z3="-2.151177"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.339743"
                                 y3="-7.387649"
                                 z3="-4.733016"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.052493"
                                 y3="-8.548964"
                                 z3="-2.783756"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.641022"
                                 y3="-6.090585"
                                 z3="-2.848709"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.822925"
                                 y3="-4.230457"
                                 z3="-4.799691"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.070949"
                                 y3="-4.169579"
                                 z3="-1.513611"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.639441"
                                 y3="-10.520431"
                                 z3="-2.235226"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.052737"
                                 y3="-10.43116"
                                 z3="-0.790922"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.02461"
                                 y3="0.28214"
                                 z3="-4.395792"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.269752"
                                 y3="-4.541302"
                                 z3="-2.100588"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.437885"
                                 y3="-3.255392"
                                 z3="-0.739378"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.693189"
                                 y3="-4.182203"
                                 z3="-3.442366"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.4238"
                                 y3="-6.239666"
                                 z3="-0.273044"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.555938"
                                 y3="-9.470963"
                                 z3="-0.801364"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.024641"
                                 y3="-7.865764"
                                 z3="-0.088906"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.191883"
                                 y3="-6.777197"
                                 z3="-1.431777"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.168779"
                                 y3="-2.46878"
                                 z3="-2.507975"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.515885"
                                 y3="-10.208854"
                                 z3="0.514526"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.187589"
                                 y3="-3.210421"
                                 z3="-3.946223"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.487948"
                                 y3="-0.722609"
                                 z3="-1.381372"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.256845"
                                 y3="-1.518666"
                                 z3="-2.229125"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.537406"
                                 y3="-7.072279"
                                 z3="-3.028479"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.730894"
                                 y3="-2.15879"
                                 z3="-2.822276"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.196965"
                                 y3="-1.263501"
                                 z3="-4.167615"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.529373"
                                 y3="-8.076883"
                                 z3="-1.238618"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.495655"
                                 y3="-9.945815"
                                 z3="-3.016593"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.514057"
                                 y3="-0.645704"
                                 z3="-4.519696"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.726518"
                                 y3="-4.588993"
                                 z3="-6.239041"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.699657"
                                 y3="-2.518012"
                                 z3="-3.458225"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.806105"
                                 y3="-2.592959"
                                 z3="0.002886"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.147987"
                                 y3="-3.990785"
                                 z3="-6.754676"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.655321"
                                 y3="-5.784914"
                                 z3="-0.011214"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.381316"
                                 y3="0.088754"
                                 z3="-1.91608"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.288483"
                                 y3="-6.492503"
                                 z3="-1.60418"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.084324"
                                 y3="-2.434231"
                                 z3="-1.525702"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.847761"
                                 y3="-0.864276"
                                 z3="-3.319529"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.638357"
                                 y3="-3.577908"
                                 z3="-5.289782"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.906692"
                                 y3="-7.116157"
                                 z3="-3.939197"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.627249"
                                 y3="-3.307235"
                                 z3="-1.711133"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.030401"
                                 y3="-6.590651"
                                 z3="-0.050201"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.134154"
                                 y3="-5.073432"
                                 z3="-0.487001"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.950253"
                                 y3="-2.711384"
                                 z3="-0.466102"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.45669"
                                 y3="-5.048116"
                                 z3="-1.857055"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.149097"
                                 y3="-7.846087"
                                 z3="-3.486017"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O2.8H2O.21O/c;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1-2H;8*1H2;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH10Mo7O30.H2O/c8-1(9,10,11)31-6(27,28,34-38-30)36(3(16,17,18)19)7(29,32-4(20,21,22)37(6)7)33-5(23,24,25,26)35(7)2(12,13,14)15;/h8,12-13,16,20,23-24,30,34H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7,12,49;38;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/E:;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1O3O1O3O1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9s10;s12;s38;s38;s36;s7s12;s28;/rC:2.5402,-2.7093,-4.2095;-.0595,-3.2871,-3.6281;-.5465,-4.7255,-5.9705;.3015,-2.0431,-6.149;2.0691,-5.0621,-4.3451;3.0764,-7.5817,-5.2154;.8542,-6.1894,-2.1512;.3397,-7.3876,-4.733;2.0525,-8.549,-2.7838;3.641,-6.0906,-2.8487;4.8229,-4.2305,-4.7997;2.0709,-4.1696,-1.5136;3.6394,-10.5204,-2.2352;1.0527,-10.4312,-.7909;2.0246,.2821,-4.3958;5.2698,-4.5413,-2.1006;7.4379,-3.2554,-.7394;3.6932,-4.1822,-3.4424;6.4238,-6.2397,-.273;2.5559,-9.471,-.8014;2.0246,-7.8658,-.0889;1.1919,-6.7772,-1.4318;4.1688,-2.4688,-2.508;3.5159,-10.2089,.5145;6.1876,-3.2104,-3.9462;6.4879,-.7226,-1.3814;1.2568,-1.5187,-2.2291;6.5374,-7.0723,-3.0285;.7309,-2.1588,-2.8223;5.197,-1.2635,-4.1676;4.5294,-8.0769,-1.2386;3.4957,-9.9458,-3.0166;4.5141,-.6457,-4.5197;2.7265,-4.589,-6.239;6.6997,-2.518,-3.4582;4.8061,-2.593,.0029;2.148,-3.9908,-6.7547;3.6553,-5.7849,-.0112;3.3813,.0888,-1.9161;5.2885,-6.4925,-1.6042;6.0843,-2.4342,-1.5257;2.8478,-.8643,-3.3195;.6384,-3.5779,-5.2898;1.9067,-7.1162,-3.9392;1.6272,-3.3072,-1.7111;3.0304,-6.5907,-.0502;3.1342,-5.0734,-.487;3.9503,-2.7114,-.4661;1.4567,-5.0481,-1.8571;6.1491,-7.8461,-3.486;/R:/0/N:20,41,43,40,42,44,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,27,33,15,39,6,8,11,12,9,16,1,7,23,5,10,49;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,25.1,26.1,27.1,28.1,29.1,34.3,35.3,36.3,37.3,38.2;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50693920</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01727872</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">0.00265092</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">0.01727872</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00265092</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09572367</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">0.03550089</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="O"
                                 id="a1"
                                 x3="2.541861"
                                 y3="-2.71616"
                                 z3="-4.228212"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.058534"
                                 y3="-3.233376"
                                 z3="-3.664235"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.549412"
                                 y3="-4.708775"
                                 z3="-5.989048"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.326636"
                                 y3="-2.043354"
                                 z3="-6.194715"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.037507"
                                 y3="-5.066497"
                                 z3="-4.301744"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.026011"
                                 y3="-7.589192"
                                 z3="-5.209592"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.859012"
                                 y3="-6.20715"
                                 z3="-2.064542"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.301696"
                                 y3="-7.360014"
                                 z3="-4.667652"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.032067"
                                 y3="-8.56152"
                                 z3="-2.766362"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.635789"
                                 y3="-6.106778"
                                 z3="-2.854575"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.80345"
                                 y3="-4.26051"
                                 z3="-4.787456"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.109047"
                                 y3="-4.129594"
                                 z3="-1.511617"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.623742"
                                 y3="-10.525878"
                                 z3="-2.289659"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.077728"
                                 y3="-10.484389"
                                 z3="-0.76548"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.030751"
                                 y3="0.252003"
                                 z3="-4.466934"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.222287"
                                 y3="-4.535474"
                                 z3="-2.048766"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.380487"
                                 y3="-3.224351"
                                 z3="-0.672508"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.676647"
                                 y3="-4.184742"
                                 z3="-3.429014"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.434174"
                                 y3="-6.260544"
                                 z3="-0.26758"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.576145"
                                 y3="-9.518824"
                                 z3="-0.814096"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.059033"
                                 y3="-7.923953"
                                 z3="-0.065101"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.210035"
                                 y3="-6.809641"
                                 z3="-1.364818"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.174876"
                                 y3="-2.454774"
                                 z3="-2.523497"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.592589"
                                 y3="-10.268911"
                                 z3="0.450099"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.208276"
                                 y3="-3.245118"
                                 z3="-3.898846"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.447316"
                                 y3="-0.698295"
                                 z3="-1.374463"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.297701"
                                 y3="-1.483419"
                                 z3="-2.223645"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.551909"
                                 y3="-7.006032"
                                 z3="-3.048248"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.758149"
                                 y3="-2.117124"
                                 z3="-2.806776"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.211152"
                                 y3="-1.280014"
                                 z3="-4.167385"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.558873"
                                 y3="-8.092028"
                                 z3="-1.28995"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.418196"
                                 y3="-9.961857"
                                 z3="-3.065974"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.535441"
                                 y3="-0.678354"
                                 z3="-4.55846"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.767691"
                                 y3="-4.600443"
                                 z3="-6.231739"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.711137"
                                 y3="-2.54772"
                                 z3="-3.411204"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.74754"
                                 y3="-2.553552"
                                 z3="0.010222"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.159357"
                                 y3="-4.035636"
                                 z3="-6.749047"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.654406"
                                 y3="-5.819611"
                                 z3="-0.027812"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.413809"
                                 y3="0.137109"
                                 z3="-1.992604"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.293834"
                                 y3="-6.490496"
                                 z3="-1.60065"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.044529"
                                 y3="-2.411252"
                                 z3="-1.500066"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.865246"
                                 y3="-0.856029"
                                 z3="-3.36178"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.647306"
                                 y3="-3.56982"
                                 z3="-5.312139"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.891042"
                                 y3="-7.109592"
                                 z3="-3.908649"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.689319"
                                 y3="-3.25565"
                                 z3="-1.701653"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.050494"
                                 y3="-6.64081"
                                 z3="-0.055139"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.125598"
                                 y3="-5.118216"
                                 z3="-0.505972"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.889618"
                                 y3="-2.678273"
                                 z3="-0.452667"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.41206"
                                 y3="-4.983502"
                                 z3="-1.82523"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.154422"
                                 y3="-7.750363"
                                 z3="-3.54567"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-6(27,28,29)35(3(16,17,18)19)7(30,32-4(20,21,22)36(6)7)33-5(23,24,25,26)34(7)2(12,13,14)15;;/h8,12-13,16,20,23-24,27H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;40;43;44;41;42;12;38;7;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s7s8s9s10;s12;s38;s38;s36;s12;s28;/rC:2.5419,-2.7162,-4.2282;-.0585,-3.2334,-3.6642;-.5494,-4.7088,-5.989;.3266,-2.0434,-6.1947;2.0375,-5.0665,-4.3017;3.026,-7.5892,-5.2096;.859,-6.2072,-2.0645;.3017,-7.36,-4.6677;2.0321,-8.5615,-2.7664;3.6358,-6.1068,-2.8546;4.8034,-4.2605,-4.7875;2.109,-4.1296,-1.5116;3.6237,-10.5259,-2.2897;1.0777,-10.4844,-.7655;2.0308,.252,-4.4669;5.2223,-4.5355,-2.0488;7.3805,-3.2244,-.6725;3.6766,-4.1847,-3.429;6.4342,-6.2605,-.2676;2.5761,-9.5188,-.8141;2.059,-7.924,-.0651;1.21,-6.8096,-1.3648;4.1749,-2.4548,-2.5235;3.5926,-10.2689,.4501;6.2083,-3.2451,-3.8988;6.4473,-.6983,-1.3745;1.2977,-1.4834,-2.2236;6.5519,-7.006,-3.0482;.7581,-2.1171,-2.8068;5.2112,-1.28,-4.1674;4.5589,-8.092,-1.2899;3.4182,-9.9619,-3.066;4.5354,-.6784,-4.5585;2.7677,-4.6004,-6.2317;6.7111,-2.5477,-3.4112;4.7475,-2.5536,.0102;2.1594,-4.0356,-6.749;3.6544,-5.8196,-.0278;3.4138,.1371,-1.9926;5.2938,-6.4905,-1.6006;6.0445,-2.4113,-1.5001;2.8652,-.856,-3.3618;.6473,-3.5698,-5.3121;1.891,-7.1096,-3.9086;1.6893,-3.2557,-1.7017;3.0505,-6.6408,-.0551;3.1256,-5.1182,-.506;3.8896,-2.6783,-.4527;1.4121,-4.9835,-1.8252;6.1544,-7.7504,-3.5457;/R:/0/N:20,41,43,40,42,44,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,27,33,15,39,7,6,8,11,9,16,1,23,5,10;12;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,25.1,26.1,28.1,29.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50751665</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01446567</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">0.00320030</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">0.01446567</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00320030</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10691165</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">0.03581100</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="O"
                                 id="a1"
                                 x3="2.548052"
                                 y3="-2.717407"
                                 z3="-4.237023"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.064368"
                                 y3="-3.201448"
                                 z3="-3.744445"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.503959"
                                 y3="-4.712791"
                                 z3="-6.058128"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.388426"
                                 y3="-2.055494"
                                 z3="-6.287061"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.019821"
                                 y3="-5.06214"
                                 z3="-4.299513"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.946227"
                                 y3="-7.628868"
                                 z3="-5.217036"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.878885"
                                 y3="-6.161287"
                                 z3="-2.00067"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.248937"
                                 y3="-7.309268"
                                 z3="-4.582236"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.002342"
                                 y3="-8.531733"
                                 z3="-2.725083"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.646808"
                                 y3="-6.117911"
                                 z3="-2.890884"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.793778"
                                 y3="-4.255592"
                                 z3="-4.798947"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.137992"
                                 y3="-4.162148"
                                 z3="-1.522908"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.563473"
                                 y3="-10.518251"
                                 z3="-2.27885"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.060632"
                                 y3="-10.44408"
                                 z3="-0.694206"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.000991"
                                 y3="0.24649"
                                 z3="-4.442111"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.207246"
                                 y3="-4.537963"
                                 z3="-2.053384"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.34649"
                                 y3="-3.223445"
                                 z3="-0.642374"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.67373"
                                 y3="-4.181945"
                                 z3="-3.435387"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.490379"
                                 y3="-6.291116"
                                 z3="-0.32706"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.570794"
                                 y3="-9.500442"
                                 z3="-0.783003"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.090438"
                                 y3="-7.894299"
                                 z3="-0.032562"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.230104"
                                 y3="-6.77669"
                                 z3="-1.311295"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.170992"
                                 y3="-2.455324"
                                 z3="-2.522546"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.609527"
                                 y3="-10.256267"
                                 z3="0.459033"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.21558"
                                 y3="-3.220272"
                                 z3="-3.878367"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.396532"
                                 y3="-0.696113"
                                 z3="-1.317159"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.28985"
                                 y3="-1.52381"
                                 z3="-2.217922"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.552969"
                                 y3="-6.990431"
                                 z3="-3.112906"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.758911"
                                 y3="-2.145958"
                                 z3="-2.822856"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.199365"
                                 y3="-1.259916"
                                 z3="-4.141104"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.573517"
                                 y3="-8.092125"
                                 z3="-1.326567"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.337613"
                                 y3="-9.958671"
                                 z3="-3.053202"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.523868"
                                 y3="-0.659446"
                                 z3="-4.53385"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.83038"
                                 y3="-4.612298"
                                 z3="-6.23664"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.710805"
                                 y3="-2.528026"
                                 z3="-3.378401"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.70491"
                                 y3="-2.593297"
                                 z3="0.022579"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.228699"
                                 y3="-4.048843"
                                 z3="-6.762983"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.718421"
                                 y3="-5.815434"
                                 z3="-0.045757"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.390209"
                                 y3="0.127351"
                                 z3="-1.971502"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.31705"
                                 y3="-6.496361"
                                 z3="-1.634369"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.011968"
                                 y3="-2.410276"
                                 z3="-1.474735"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.846894"
                                 y3="-0.860985"
                                 z3="-3.345529"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.680104"
                                 y3="-3.567777"
                                 z3="-5.369846"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.872678"
                                 y3="-7.092628"
                                 z3="-3.887964"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.679229"
                                 y3="-3.311977"
                                 z3="-1.724561"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.110703"
                                 y3="-6.632863"
                                 z3="-0.056312"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.187603"
                                 y3="-5.106522"
                                 z3="-0.511822"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.851766"
                                 y3="-2.740223"
                                 z3="-0.443034"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.459083"
                                 y3="-5.090414"
                                 z3="-1.806543"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.121599"
                                 y3="-7.691765"
                                 z3="-3.643623"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O2.8H2O.21O/c;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1-2H;8*1H2;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH7Mo7O28.H3O2.H2O/c8-1(9,10,11)30-5(23,24)33(2(12,13,14)15)7(29,31-4(20,21,22)34(5)7)32-6(25,26,27,28)35(7)3(16,17,18)19;1-3-2;/h8,12,16-17,20,25-26H;1-2H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7,12,49;38;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/E:;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7s12;s28;/rC:2.5481,-2.7174,-4.237;-.0644,-3.2014,-3.7444;-.504,-4.7128,-6.0581;.3884,-2.0555,-6.2871;2.0198,-5.0621,-4.2995;2.9462,-7.6289,-5.217;.8789,-6.1613,-2.0007;.2489,-7.3093,-4.5822;2.0023,-8.5317,-2.7251;3.6468,-6.1179,-2.8909;4.7938,-4.2556,-4.7989;2.138,-4.1621,-1.5229;3.5635,-10.5183,-2.2788;1.0606,-10.4441,-.6942;2.001,.2465,-4.4421;5.2072,-4.538,-2.0534;7.3465,-3.2234,-.6424;3.6737,-4.1819,-3.4354;6.4904,-6.2911,-.3271;2.5708,-9.5004,-.783;2.0904,-7.8943,-.0326;1.2301,-6.7767,-1.3113;4.171,-2.4553,-2.5225;3.6095,-10.2563,.459;6.2156,-3.2203,-3.8784;6.3965,-.6961,-1.3172;1.2898,-1.5238,-2.2179;6.553,-6.9904,-3.1129;.7589,-2.146,-2.8229;5.1994,-1.2599,-4.1411;4.5735,-8.0921,-1.3266;3.3376,-9.9587,-3.0532;4.5239,-.6594,-4.5339;2.8304,-4.6123,-6.2366;6.7108,-2.528,-3.3784;4.7049,-2.5933,.0226;2.2287,-4.0488,-6.763;3.7184,-5.8154,-.0458;3.3902,.1274,-1.9715;5.3171,-6.4964,-1.6344;6.012,-2.4103,-1.4747;2.8469,-.861,-3.3455;.6801,-3.5678,-5.3698;1.8727,-7.0926,-3.888;1.6792,-3.312,-1.7246;3.1107,-6.6329,-.0563;3.1876,-5.1065,-.5118;3.8518,-2.7402,-.443;1.4591,-5.0904,-1.8065;6.1216,-7.6918,-3.6436;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,11,9,16,1,5,10,23;7,12,49;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);(1,2);/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,29.1,33.3,34.3,35.3;3.2;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50900548</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01617094</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">0.00330960</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">0.01617094</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00330960</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03466228</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">0.01117684</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="O"
                                 id="a1"
                                 x3="2.546878"
                                 y3="-2.716044"
                                 z3="-4.233726"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.065261"
                                 y3="-3.208589"
                                 z3="-3.731104"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.506569"
                                 y3="-4.709905"
                                 z3="-6.053019"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.394628"
                                 y3="-2.053729"
                                 z3="-6.269386"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.02559"
                                 y3="-5.064044"
                                 z3="-4.296205"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.963643"
                                 y3="-7.619381"
                                 z3="-5.222008"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.855866"
                                 y3="-6.17212"
                                 z3="-2.019651"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.259816"
                                 y3="-7.312804"
                                 z3="-4.609897"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.007446"
                                 y3="-8.534322"
                                 z3="-2.73776"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.635307"
                                 y3="-6.11962"
                                 z3="-2.884132"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.795438"
                                 y3="-4.257891"
                                 z3="-4.794808"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.154417"
                                 y3="-4.15952"
                                 z3="-1.517331"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.564295"
                                 y3="-10.524509"
                                 z3="-2.267969"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.055816"
                                 y3="-10.420958"
                                 z3="-0.69495"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.990793"
                                 y3="0.23872"
                                 z3="-4.459881"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.212428"
                                 y3="-4.541415"
                                 z3="-2.054901"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.33161"
                                 y3="-3.224256"
                                 z3="-0.617297"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.675362"
                                 y3="-4.182097"
                                 z3="-3.431004"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.51107"
                                 y3="-6.304183"
                                 z3="-0.354055"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.570309"
                                 y3="-9.483367"
                                 z3="-0.784948"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.089241"
                                 y3="-7.873333"
                                 z3="-0.042018"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.238782"
                                 y3="-6.761194"
                                 z3="-1.323541"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.169332"
                                 y3="-2.453056"
                                 z3="-2.521696"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.597439"
                                 y3="-10.234993"
                                 z3="0.469965"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.226073"
                                 y3="-3.232217"
                                 z3="-3.864024"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.399122"
                                 y3="-0.698722"
                                 z3="-1.318723"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.278944"
                                 y3="-1.526553"
                                 z3="-2.227362"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.533831"
                                 y3="-6.997795"
                                 z3="-3.140031"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.754081"
                                 y3="-2.155517"
                                 z3="-2.829367"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.193941"
                                 y3="-1.26323"
                                 z3="-4.139541"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.575373"
                                 y3="-8.097685"
                                 z3="-1.326719"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.347212"
                                 y3="-9.96557"
                                 z3="-3.045509"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.522838"
                                 y3="-0.657405"
                                 z3="-4.531064"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.829738"
                                 y3="-4.616058"
                                 z3="-6.226409"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.722558"
                                 y3="-2.540447"
                                 z3="-3.365783"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.689454"
                                 y3="-2.590352"
                                 z3="0.024291"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.225911"
                                 y3="-4.05135"
                                 z3="-6.748723"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.742892"
                                 y3="-5.823085"
                                 z3="-0.034148"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.365192"
                                 y3="0.139096"
                                 z3="-1.982316"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.320145"
                                 y3="-6.503084"
                                 z3="-1.646675"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="6.007698"
                                 y3="-2.412236"
                                 z3="-1.467443"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.838697"
                                 y3="-0.858504"
                                 z3="-3.35591"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.678887"
                                 y3="-3.569482"
                                 z3="-5.35823"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.876841"
                                 y3="-7.093655"
                                 z3="-3.89989"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.698291"
                                 y3="-3.304522"
                                 z3="-1.711134"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.119766"
                                 y3="-6.630467"
                                 z3="-0.049273"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.220352"
                                 y3="-5.104333"
                                 z3="-0.495407"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.838437"
                                 y3="-2.74041"
                                 z3="-0.444892"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.461158"
                                 y3="-5.084177"
                                 z3="-1.807663"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.086937"
                                 y3="-7.698129"
                                 z3="-3.65938"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O2.8H2O.21O/c;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1-2H;8*1H2;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH7Mo7O28.H3O2.H2O/c8-1(9,10,11)30-5(23,24)33(2(12,13,14)15)7(29,31-4(20,21,22)34(5)7)32-6(25,26,27,28)35(7)3(16,17,18)19;1-3-2;/h8,12,16-17,20,25-26H;1-2H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7,12,49;38;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/E:;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7s12;s28;/rC:2.5469,-2.716,-4.2337;-.0653,-3.2086,-3.7311;-.5066,-4.7099,-6.053;.3946,-2.0537,-6.2694;2.0256,-5.064,-4.2962;2.9636,-7.6194,-5.222;.8559,-6.1721,-2.0197;.2598,-7.3128,-4.6099;2.0074,-8.5343,-2.7378;3.6353,-6.1196,-2.8841;4.7954,-4.2579,-4.7948;2.1544,-4.1595,-1.5173;3.5643,-10.5245,-2.268;1.0558,-10.421,-.6949;1.9908,.2387,-4.4599;5.2124,-4.5414,-2.0549;7.3316,-3.2243,-.6173;3.6754,-4.1821,-3.431;6.5111,-6.3042,-.3541;2.5703,-9.4834,-.7849;2.0892,-7.8733,-.042;1.2388,-6.7612,-1.3235;4.1693,-2.4531,-2.5217;3.5974,-10.235,.47;6.2261,-3.2322,-3.864;6.3991,-.6987,-1.3187;1.2789,-1.5266,-2.2274;6.5338,-6.9978,-3.14;.7541,-2.1555,-2.8294;5.1939,-1.2632,-4.1395;4.5754,-8.0977,-1.3267;3.3472,-9.9656,-3.0455;4.5228,-.6574,-4.5311;2.8297,-4.6161,-6.2264;6.7226,-2.5404,-3.3658;4.6895,-2.5904,.0243;2.2259,-4.0514,-6.7487;3.7429,-5.8231,-.0341;3.3652,.1391,-1.9823;5.3201,-6.5031,-1.6467;6.0077,-2.4122,-1.4674;2.8387,-.8585,-3.3559;.6789,-3.5695,-5.3582;1.8768,-7.0937,-3.8999;1.6983,-3.3045,-1.7111;3.1198,-6.6305,-.0493;3.2204,-5.1043,-.4954;3.8384,-2.7404,-.4449;1.4612,-5.0842,-1.8077;6.0869,-7.6981,-3.6594;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,11,9,16,1,5,10,23;7,12,49;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);(1,2);/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,29.1,33.3,34.3,35.3;3.2;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50962903</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01553854</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">0.00285242</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">0.01553854</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00285242</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02196660</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">0.00713994</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>
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                                 y3="-2.716336"
                                 z3="-4.236119"/>
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                                 y3="-3.203297"
                                 z3="-3.749757"/>
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                                 x3="-0.496658"
                                 y3="-4.7119"
                                 z3="-6.069085"/>
                           <atom elementType="O"
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                                 x3="0.408443"
                                 y3="-2.056746"
                                 z3="-6.288412"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.021264"
                                 y3="-5.064519"
                                 z3="-4.295592"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.945178"
                                 y3="-7.627957"
                                 z3="-5.2251"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.870667"
                                 y3="-6.161677"
                                 z3="-1.999745"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.248405"
                                 y3="-7.30227"
                                 z3="-4.587931"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.00131"
                                 y3="-8.53053"
                                 z3="-2.729875"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.640017"
                                 y3="-6.122897"
                                 z3="-2.891535"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.791495"
                                 y3="-4.258728"
                                 z3="-4.796491"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.160469"
                                 y3="-4.161657"
                                 z3="-1.520483"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.553801"
                                 y3="-10.524272"
                                 z3="-2.268034"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.05312"
                                 y3="-10.417481"
                                 z3="-0.680929"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.988401"
                                 y3="0.239063"
                                 z3="-4.454082"/>
                           <atom elementType="O"
                                 id="a16"
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                                 y3="-4.541089"
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                                 x3="7.326017"
                                 y3="-3.222766"
                                 z3="-0.615249"/>
                           <atom elementType="Mo"
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                                 x3="3.672857"
                                 y3="-4.182419"
                                 z3="-3.431601"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.518602"
                                 y3="-6.307926"
                                 z3="-0.359615"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.56898"
                                 y3="-9.483775"
                                 z3="-0.779965"/>
                           <atom elementType="O"
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                                 x3="2.094202"
                                 y3="-7.871481"
                                 z3="-0.037234"/>
                           <atom elementType="H"
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                                 x3="1.240675"
                                 y3="-6.767341"
                                 z3="-1.310355"/>
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                                 id="a23"
                                 x3="4.170198"
                                 y3="-2.452165"
                                 z3="-2.524566"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.60291"
                                 y3="-10.235379"
                                 z3="0.4687"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.226472"
                                 y3="-3.227036"
                                 z3="-3.861612"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.389963"
                                 y3="-0.696477"
                                 z3="-1.311021"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.282069"
                                 y3="-1.53216"
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                                 id="a28"
                                 x3="6.534773"
                                 y3="-6.991926"
                                 z3="-3.146266"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.754495"
                                 y3="-2.155746"
                                 z3="-2.829257"/>
                           <atom elementType="H"
                                 id="a30"
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                                 y3="-1.260702"
                                 z3="-4.137265"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.579177"
                                 y3="-8.096643"
                                 z3="-1.332514"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.331866"
                                 y3="-9.964789"
                                 z3="-3.043829"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.52137"
                                 y3="-0.654016"
                                 z3="-4.528224"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.842637"
                                 y3="-4.614843"
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                           <atom elementType="O"
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                                 x3="6.722775"
                                 y3="-2.536962"
                                 z3="-3.360969"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.681874"
                                 y3="-2.595727"
                                 z3="0.024319"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.24115"
                                 y3="-4.052252"
                                 z3="-6.749827"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.748422"
                                 y3="-5.822844"
                                 z3="-0.04204"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.364252"
                                 y3="0.138037"
                                 z3="-1.97798"/>
                           <atom elementType="Mo"
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                                 x3="5.323421"
                                 y3="-6.501927"
                                 z3="-1.649231"/>
                           <atom elementType="Mo"
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                                 x3="6.001778"
                                 y3="-2.410215"
                                 z3="-1.464788"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.837873"
                                 y3="-0.85896"
                                 z3="-3.352207"/>
                           <atom elementType="Mo"
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                                 x3="0.684967"
                                 y3="-3.569655"
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                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.874128"
                                 y3="-7.091649"
                                 z3="-3.895175"/>
                           <atom elementType="H"
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                                 x3="1.698304"
                                 y3="-3.310383"
                                 z3="-1.716042"/>
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                                 id="a46"
                                 x3="3.126903"
                                 y3="-6.631384"
                                 z3="-0.052043"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.224437"
                                 y3="-5.105928"
                                 z3="-0.504501"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.83229"
                                 y3="-2.757402"
                                 z3="-0.443452"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.465029"
                                 y3="-5.101678"
                                 z3="-1.797747"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.083081"
                                 y3="-7.679682"
                                 z3="-3.678059"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a18" order="S"/>
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                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
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                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
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                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
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                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
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                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O2.8H2O.21O/c;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1-2H;8*1H2;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH7Mo7O28.H3O2.H2O/c8-1(9,10,11)30-5(23,24)33(2(12,13,14)15)7(29,31-4(20,21,22)34(5)7)32-6(25,26,27,28)35(7)3(16,17,18)19;1-3-2;/h8,12,16-17,20,25-26H;1-2H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7,12,49;38;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/E:;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7s12;s28;/rC:2.5465,-2.7163,-4.2361;-.0708,-3.2033,-3.7498;-.4967,-4.7119,-6.0691;.4084,-2.0567,-6.2884;2.0213,-5.0645,-4.2956;2.9452,-7.628,-5.2251;.8707,-6.1617,-1.9997;.2484,-7.3023,-4.5879;2.0013,-8.5305,-2.7299;3.64,-6.1229,-2.8915;4.7915,-4.2587,-4.7965;2.1605,-4.1617,-1.5205;3.5538,-10.5243,-2.268;1.0531,-10.4175,-.6809;1.9884,.2391,-4.4541;5.2066,-4.5411,-2.0539;7.326,-3.2228,-.6152;3.6729,-4.1824,-3.4316;6.5186,-6.3079,-.3596;2.569,-9.4838,-.78;2.0942,-7.8715,-.0372;1.2407,-6.7673,-1.3104;4.1702,-2.4522,-2.5246;3.6029,-10.2354,.4687;6.2265,-3.227,-3.8616;6.39,-.6965,-1.311;1.2821,-1.5322,-2.2231;6.5348,-6.9919,-3.1463;.7545,-2.1557,-2.8293;5.1919,-1.2607,-4.1373;4.5792,-8.0966,-1.3325;3.3319,-9.9648,-3.0438;4.5214,-.654,-4.5282;2.8426,-4.6148,-6.2223;6.7228,-2.537,-3.361;4.6819,-2.5957,.0243;2.2412,-4.0523,-6.7498;3.7484,-5.8228,-.042;3.3643,.138,-1.978;5.3234,-6.5019,-1.6492;6.0018,-2.4102,-1.4648;2.8379,-.859,-3.3522;.685,-3.5697,-5.3705;1.8741,-7.0916,-3.8952;1.6983,-3.3104,-1.716;3.1269,-6.6314,-.052;3.2244,-5.1059,-.5045;3.8323,-2.7574,-.4435;1.465,-5.1017,-1.7977;6.0831,-7.6797,-3.6781;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,11,9,16,1,5,10,23;7,12,49;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);(1,2);/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,29.1,33.3,34.3,35.3;3.2;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.50999949</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01583286</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">0.00286859</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">0.01583286</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286859</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07991402</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">0.02601559</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="O"
                                 id="a1"
                                 x3="2.545428"
                                 y3="-2.716488"
                                 z3="-4.244733"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.088123"
                                 y3="-3.177575"
                                 z3="-3.814523"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.459703"
                                 y3="-4.713827"
                                 z3="-6.127085"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.46487"
                                 y3="-2.062979"
                                 z3="-6.348146"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.004769"
                                 y3="-5.065117"
                                 z3="-4.286447"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.879071"
                                 y3="-7.652746"
                                 z3="-5.234647"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.899669"
                                 y3="-6.131875"
                                 z3="-1.935732"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.208169"
                                 y3="-7.264027"
                                 z3="-4.516205"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.983133"
                                 y3="-8.520665"
                                 z3="-2.707782"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.640826"
                                 y3="-6.136108"
                                 z3="-2.910182"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.775286"
                                 y3="-4.268214"
                                 z3="-4.800597"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.197723"
                                 y3="-4.163772"
                                 z3="-1.525268"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.530444"
                                 y3="-10.526417"
                                 z3="-2.265617"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.053082"
                                 y3="-10.404565"
                                 z3="-0.636501"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.975539"
                                 y3="0.234225"
                                 z3="-4.453943"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.185713"
                                 y3="-4.543416"
                                 z3="-2.05003"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.286085"
                                 y3="-3.226712"
                                 z3="-0.583486"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.661921"
                                 y3="-4.184154"
                                 z3="-3.431643"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.560391"
                                 y3="-6.333916"
                                 z3="-0.405935"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.571666"
                                 y3="-9.481021"
                                 z3="-0.765523"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.111861"
                                 y3="-7.860454"
                                 z3="-0.026436"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.259769"
                                 y3="-6.764385"
                                 z3="-1.262667"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.172904"
                                 y3="-2.44789"
                                 z3="-2.533999"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.624076"
                                 y3="-10.225683"
                                 z3="0.470132"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.236095"
                                 y3="-3.224975"
                                 z3="-3.838326"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.363282"
                                 y3="-0.695383"
                                 z3="-1.281713"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.281044"
                                 y3="-1.550017"
                                 z3="-2.22288"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.516599"
                                 y3="-6.974281"
                                 z3="-3.193454"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.754812"
                                 y3="-2.168151"
                                 z3="-2.83735"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.183667"
                                 y3="-1.252914"
                                 z3="-4.125983"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.592707"
                                 y3="-8.098209"
                                 z3="-1.354234"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.303124"
                                 y3="-9.960234"
                                 z3="-3.035232"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.519482"
                                 y3="-0.63848"
                                 z3="-4.514489"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.891545"
                                 y3="-4.615668"
                                 z3="-6.203089"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.731792"
                                 y3="-2.539304"
                                 z3="-3.332699"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.636923"
                                 y3="-2.607247"
                                 z3="0.025756"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.295534"
                                 y3="-4.061914"
                                 z3="-6.746023"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.782933"
                                 y3="-5.831289"
                                 z3="-0.056071"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.340322"
                                 y3="0.144165"
                                 z3="-1.973549"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.333741"
                                 y3="-6.503874"
                                 z3="-1.669806"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.975499"
                                 y3="-2.407735"
                                 z3="-1.449182"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.829358"
                                 y3="-0.857439"
                                 z3="-3.350507"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.709454"
                                 y3="-3.568267"
                                 z3="-5.411456"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.861017"
                                 y3="-7.084074"
                                 z3="-3.879705"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.72336"
                                 y3="-3.318274"
                                 z3="-1.714838"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.156212"
                                 y3="-6.637086"
                                 z3="-0.054168"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.261472"
                                 y3="-5.110641"
                                 z3="-0.516262"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.795818"
                                 y3="-2.80597"
                                 z3="-0.443796"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.476395"
                                 y3="-5.152594"
                                 z3="-1.768629"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.031293"
                                 y3="-7.610861"
                                 z3="-3.757973"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O2.8H2O.21O/c;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1-2H;8*1H2;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH7Mo7O28.H3O2.H2O/c8-1(9,10,11)30-5(23,24)33(2(12,13,14)15)7(29,31-4(20,21,22)34(5)7)32-6(25,26,27,28)35(7)3(16,17,18)19;1-3-2;/h8,12,16-17,20,25-26H;1-2H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7,12,49;38;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/E:;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7s12;s28;/rC:2.5454,-2.7165,-4.2447;-.0881,-3.1776,-3.8145;-.4597,-4.7138,-6.1271;.4649,-2.063,-6.3481;2.0048,-5.0651,-4.2864;2.8791,-7.6527,-5.2346;.8997,-6.1319,-1.9357;.2082,-7.264,-4.5162;1.9831,-8.5207,-2.7078;3.6408,-6.1361,-2.9102;4.7753,-4.2682,-4.8006;2.1977,-4.1638,-1.5253;3.5304,-10.5264,-2.2656;1.0531,-10.4046,-.6365;1.9755,.2342,-4.4539;5.1857,-4.5434,-2.05;7.2861,-3.2267,-.5835;3.6619,-4.1842,-3.4316;6.5604,-6.3339,-.4059;2.5717,-9.481,-.7655;2.1119,-7.8605,-.0264;1.2598,-6.7644,-1.2627;4.1729,-2.4479,-2.534;3.6241,-10.2257,.4701;6.2361,-3.225,-3.8383;6.3633,-.6954,-1.2817;1.281,-1.55,-2.2229;6.5166,-6.9743,-3.1935;.7548,-2.1682,-2.8373;5.1837,-1.2529,-4.126;4.5927,-8.0982,-1.3542;3.3031,-9.9602,-3.0352;4.5195,-.6385,-4.5145;2.8915,-4.6157,-6.2031;6.7318,-2.5393,-3.3327;4.6369,-2.6072,.0258;2.2955,-4.0619,-6.746;3.7829,-5.8313,-.0561;3.3403,.1442,-1.9735;5.3337,-6.5039,-1.6698;5.9755,-2.4077,-1.4492;2.8294,-.8574,-3.3505;.7095,-3.5683,-5.4115;1.861,-7.0841,-3.8797;1.7234,-3.3183,-1.7148;3.1562,-6.6371,-.0542;3.2615,-5.1106,-.5163;3.7958,-2.806,-.4438;1.4764,-5.1526,-1.7686;6.0313,-7.6109,-3.758;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,11,9,16,1,5,10,23;7,12,49;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);(1,2);/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,29.1,33.3,34.3,35.3;3.2;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.51110907</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02076995</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">0.00377176</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">0.02076995</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00377176</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08020334</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">0.02209349</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="O"
                                 id="a1"
                                 x3="2.53368"
                                 y3="-2.716059"
                                 z3="-4.251051"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.120241"
                                 y3="-3.18482"
                                 z3="-3.854277"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.432817"
                                 y3="-4.716075"
                                 z3="-6.17761"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.505364"
                                 y3="-2.061848"
                                 z3="-6.362336"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.001153"
                                 y3="-5.072017"
                                 z3="-4.28006"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.848082"
                                 y3="-7.665829"
                                 z3="-5.2552"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.918374"
                                 y3="-6.120406"
                                 z3="-1.893162"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.195861"
                                 y3="-7.239035"
                                 z3="-4.482803"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.977754"
                                 y3="-8.521574"
                                 z3="-2.709474"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.637441"
                                 y3="-6.151411"
                                 z3="-2.909377"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.760305"
                                 y3="-4.288553"
                                 z3="-4.799648"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.25452"
                                 y3="-4.157565"
                                 z3="-1.525627"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.51673"
                                 y3="-10.535666"
                                 z3="-2.25582"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.043792"
                                 y3="-10.382931"
                                 z3="-0.611222"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.96904"
                                 y3="0.233123"
                                 z3="-4.460688"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.165594"
                                 y3="-4.54677"
                                 z3="-2.050891"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.245394"
                                 y3="-3.235821"
                                 z3="-0.553669"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.649058"
                                 y3="-4.190791"
                                 z3="-3.428827"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.600317"
                                 y3="-6.354281"
                                 z3="-0.442752"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.566532"
                                 y3="-9.471999"
                                 z3="-0.758132"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.112823"
                                 y3="-7.839268"
                                 z3="-0.037839"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.26154"
                                 y3="-6.787521"
                                 z3="-1.240795"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.182913"
                                 y3="-2.439608"
                                 z3="-2.556658"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.618449"
                                 y3="-10.202374"
                                 z3="0.483643"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.251805"
                                 y3="-3.239527"
                                 z3="-3.818254"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.367363"
                                 y3="-0.695116"
                                 z3="-1.278852"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.27631"
                                 y3="-1.567236"
                                 z3="-2.224419"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.482755"
                                 y3="-6.960999"
                                 z3="-3.223412"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.750199"
                                 y3="-2.184162"
                                 z3="-2.841138"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.169983"
                                 y3="-1.248907"
                                 z3="-4.124858"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.606559"
                                 y3="-8.099921"
                                 z3="-1.349915"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.299054"
                                 y3="-9.957251"
                                 z3="-3.019161"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.517108"
                                 y3="-0.614676"
                                 z3="-4.49815"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.925707"
                                 y3="-4.59349"
                                 z3="-6.174181"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.755014"
                                 y3="-2.559412"
                                 z3="-3.312234"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.595562"
                                 y3="-2.599403"
                                 z3="0.011027"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.327977"
                                 y3="-4.057103"
                                 z3="-6.733326"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.812409"
                                 y3="-5.844746"
                                 z3="-0.055434"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.295438"
                                 y3="0.154075"
                                 z3="-1.966819"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.338337"
                                 y3="-6.502303"
                                 z3="-1.675748"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.961655"
                                 y3="-2.403321"
                                 z3="-1.44627"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.819248"
                                 y3="-0.854032"
                                 z3="-3.352343"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.720846"
                                 y3="-3.571412"
                                 z3="-5.431384"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.865562"
                                 y3="-7.085783"
                                 z3="-3.882987"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.782986"
                                 y3="-3.304531"
                                 z3="-1.692701"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.169529"
                                 y3="-6.639671"
                                 z3="-0.04826"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.300171"
                                 y3="-5.11894"
                                 z3="-0.519022"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.769308"
                                 y3="-2.852959"
                                 z3="-0.460222"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.490708"
                                 y3="-5.187914"
                                 z3="-1.741677"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.964794"
                                 y3="-7.530657"
                                 z3="-3.828636"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O2.8H2O.21O/c;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1-2H;8*1H2;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH7Mo7O28.H3O2.H2O/c8-1(9,10,11)30-5(23,24)33(2(12,13,14)15)7(29,31-4(20,21,22)34(5)7)32-6(25,26,27,28)35(7)3(16,17,18)19;1-3-2;/h8,12,16-17,20,25-26H;1-2H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7,12,49;38;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/E:;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7s12;s28;/rC:2.5337,-2.7161,-4.2511;-.1202,-3.1848,-3.8543;-.4328,-4.7161,-6.1776;.5054,-2.0618,-6.3623;2.0012,-5.072,-4.2801;2.8481,-7.6658,-5.2552;.9184,-6.1204,-1.8932;.1959,-7.239,-4.4828;1.9778,-8.5216,-2.7095;3.6374,-6.1514,-2.9094;4.7603,-4.2886,-4.7996;2.2545,-4.1576,-1.5256;3.5167,-10.5357,-2.2558;1.0438,-10.3829,-.6112;1.969,.2331,-4.4607;5.1656,-4.5468,-2.0509;7.2454,-3.2358,-.5537;3.6491,-4.1908,-3.4288;6.6003,-6.3543,-.4428;2.5665,-9.472,-.7581;2.1128,-7.8393,-.0378;1.2615,-6.7875,-1.2408;4.1829,-2.4396,-2.5567;3.6184,-10.2024,.4836;6.2518,-3.2395,-3.8183;6.3674,-.6951,-1.2789;1.2763,-1.5672,-2.2244;6.4828,-6.961,-3.2234;.7502,-2.1842,-2.8411;5.17,-1.2489,-4.1249;4.6066,-8.0999,-1.3499;3.2991,-9.9573,-3.0192;4.5171,-.6147,-4.4981;2.9257,-4.5935,-6.1742;6.755,-2.5594,-3.3122;4.5956,-2.5994,.011;2.328,-4.0571,-6.7333;3.8124,-5.8447,-.0554;3.2954,.1541,-1.9668;5.3383,-6.5023,-1.6757;5.9617,-2.4033,-1.4463;2.8192,-.854,-3.3523;.7208,-3.5714,-5.4314;1.8656,-7.0858,-3.883;1.783,-3.3045,-1.6927;3.1695,-6.6397,-.0483;3.3002,-5.1189,-.519;3.7693,-2.853,-.4602;1.4907,-5.1879,-1.7417;5.9648,-7.5307,-3.8286;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,11,9,16,1,5,10,23;7,12,49;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);(1,2);/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,29.1,33.3,34.3,35.3;3.2;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.51281753</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01949286</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">0.00424688</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">0.01949286</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00424688</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03279761</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">0.00605897</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="O"
                                 id="a1"
                                 x3="2.53563"
                                 y3="-2.716345"
                                 z3="-4.250964"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.117389"
                                 y3="-3.182661"
                                 z3="-3.851445"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.431641"
                                 y3="-4.717843"
                                 z3="-6.173775"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.492322"
                                 y3="-2.060301"
                                 z3="-6.360106"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.000776"
                                 y3="-5.06999"
                                 z3="-4.277779"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.854425"
                                 y3="-7.667242"
                                 z3="-5.251726"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.899451"
                                 y3="-6.119404"
                                 z3="-1.904327"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.19936"
                                 y3="-7.242409"
                                 z3="-4.488001"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.983942"
                                 y3="-8.522051"
                                 z3="-2.709129"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.629701"
                                 y3="-6.150194"
                                 z3="-2.904309"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.762953"
                                 y3="-4.290287"
                                 z3="-4.797228"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.259945"
                                 y3="-4.155884"
                                 z3="-1.519956"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.522021"
                                 y3="-10.536392"
                                 z3="-2.257934"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.05172"
                                 y3="-10.389247"
                                 z3="-0.616236"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.967421"
                                 y3="0.232078"
                                 z3="-4.467709"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.169644"
                                 y3="-4.548768"
                                 z3="-2.049779"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.2371"
                                 y3="-3.238199"
                                 z3="-0.541465"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.649028"
                                 y3="-4.190911"
                                 z3="-3.427884"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.604223"
                                 y3="-6.360052"
                                 z3="-0.455256"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.572427"
                                 y3="-9.473209"
                                 z3="-0.758177"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.116212"
                                 y3="-7.842141"
                                 z3="-0.036066"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.277056"
                                 y3="-6.754723"
                                 z3="-1.240214"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.18286"
                                 y3="-2.440616"
                                 z3="-2.556146"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.621359"
                                 y3="-10.203992"
                                 z3="0.486956"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.255318"
                                 y3="-3.246521"
                                 z3="-3.810391"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.366646"
                                 y3="-0.697999"
                                 z3="-1.276305"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.270313"
                                 y3="-1.563535"
                                 z3="-2.233945"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.474046"
                                 y3="-6.967271"
                                 z3="-3.233318"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.750791"
                                 y3="-2.188274"
                                 z3="-2.846495"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.171014"
                                 y3="-1.250221"
                                 z3="-4.126506"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.60441"
                                 y3="-8.104922"
                                 z3="-1.347471"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.306293"
                                 y3="-9.957665"
                                 z3="-3.021693"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.519251"
                                 y3="-0.614995"
                                 z3="-4.500025"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.929471"
                                 y3="-4.587074"
                                 z3="-6.182263"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.757291"
                                 y3="-2.564421"
                                 z3="-3.306777"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.587974"
                                 y3="-2.596834"
                                 z3="0.012341"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.323465"
                                 y3="-4.056619"
                                 z3="-6.737441"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.815423"
                                 y3="-5.84729"
                                 z3="-0.046551"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.292962"
                                 y3="0.154819"
                                 z3="-1.971988"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.335851"
                                 y3="-6.507496"
                                 z3="-1.680805"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.958736"
                                 y3="-2.40603"
                                 z3="-1.441927"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.818696"
                                 y3="-0.852752"
                                 z3="-3.358222"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.719912"
                                 y3="-3.569804"
                                 z3="-5.430101"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.866308"
                                 y3="-7.086361"
                                 z3="-3.882742"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.794779"
                                 y3="-3.298114"
                                 z3="-1.679431"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.169678"
                                 y3="-6.641446"
                                 z3="-0.043491"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.304707"
                                 y3="-5.116888"
                                 z3="-0.505685"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.764557"
                                 y3="-2.847686"
                                 z3="-0.466266"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.485185"
                                 y3="-5.17901"
                                 z3="-1.744726"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.944421"
                                 y3="-7.533308"
                                 z3="-3.831771"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.H3O2.8H2O.21O/c;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;1-2H;8*1H2;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH7Mo7O28.H3O2.H2O/c8-1(9,10,11)30-5(23,24)33(2(12,13,14)15)7(29,31-4(20,21,22)34(5)7)32-6(25,26,27,28)35(7)3(16,17,18)19;1-3-2;/h8,12,16-17,20,25-26H;1-2H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7,12,49;38;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/E:;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHH2H/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7s12;s28;/rC:2.5356,-2.7163,-4.251;-.1174,-3.1827,-3.8514;-.4316,-4.7178,-6.1738;.4923,-2.0603,-6.3601;2.0008,-5.07,-4.2778;2.8544,-7.6672,-5.2517;.8995,-6.1194,-1.9043;.1994,-7.2424,-4.488;1.9839,-8.5221,-2.7091;3.6297,-6.1502,-2.9043;4.763,-4.2903,-4.7972;2.2599,-4.1559,-1.52;3.522,-10.5364,-2.2579;1.0517,-10.3892,-.6162;1.9674,.2321,-4.4677;5.1696,-4.5488,-2.0498;7.2371,-3.2382,-.5415;3.649,-4.1909,-3.4279;6.6042,-6.3601,-.4553;2.5724,-9.4732,-.7582;2.1162,-7.8421,-.0361;1.2771,-6.7547,-1.2402;4.1829,-2.4406,-2.5561;3.6214,-10.204,.487;6.2553,-3.2465,-3.8104;6.3666,-.698,-1.2763;1.2703,-1.5635,-2.2339;6.474,-6.9673,-3.2333;.7508,-2.1883,-2.8465;5.171,-1.2502,-4.1265;4.6044,-8.1049,-1.3475;3.3063,-9.9577,-3.0217;4.5193,-.615,-4.5;2.9295,-4.5871,-6.1823;6.7573,-2.5644,-3.3068;4.588,-2.5968,.0123;2.3235,-4.0566,-6.7374;3.8154,-5.8473,-.0466;3.293,.1548,-1.972;5.3359,-6.5075,-1.6808;5.9587,-2.406,-1.4419;2.8187,-.8528,-3.3582;.7199,-3.5698,-5.4301;1.8663,-7.0864,-3.8827;1.7948,-3.2981,-1.6794;3.1697,-6.6414,-.0435;3.3047,-5.1169,-.5057;3.7646,-2.8477,-.4663;1.4852,-5.179,-1.7447;5.9444,-7.5333,-3.8318;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,11,9,16,1,5,10,23;7,12,49;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);(1,2);/CRV:9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,29.1,33.3,34.3,35.3;3.2;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.51368763</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01665924</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">0.00322744</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">0.01665924</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00322744</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20499072</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">0.05182793</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">
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                                 id="a1"
                                 x3="2.525204"
                                 y3="-2.718726"
                                 z3="-4.259312"/>
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                                 y3="-3.185626"
                                 z3="-3.927991"/>
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                                 y3="-2.059244"
                                 z3="-6.406638"/>
                           <atom elementType="O"
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                                 x3="1.989659"
                                 y3="-5.067855"
                                 z3="-4.256358"/>
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                                 id="a6"
                                 x3="2.800123"
                                 y3="-7.686113"
                                 z3="-5.288329"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.896514"
                                 y3="-6.084989"
                                 z3="-1.839164"/>
                           <atom elementType="O"
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                                 x3="0.179945"
                                 y3="-7.19118"
                                 z3="-4.416113"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.992004"
                                 y3="-8.504958"
                                 z3="-2.703875"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.597532"
                                 y3="-6.177668"
                                 z3="-2.89574"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.756917"
                                 y3="-4.326063"
                                 z3="-4.776275"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.391084"
                                 y3="-4.145303"
                                 z3="-1.51397"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.495215"
                                 y3="-10.55263"
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                           <atom elementType="O"
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                                 x3="1.047431"
                                 y3="-10.34608"
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                           <atom elementType="O"
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                                 y3="0.213812"
                                 z3="-4.49864"/>
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                                 y3="-3.245193"
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                                 z3="-3.411757"/>
                           <atom elementType="O"
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                                 y3="-6.430811"
                                 z3="-0.583884"/>
                           <atom elementType="Mo"
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                                 x3="2.574765"
                                 y3="-9.445748"
                                 z3="-0.745617"/>
                           <atom elementType="O"
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                                 z3="-0.040393"/>
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                                 id="a24"
                                 x3="3.608043"
                                 y3="-10.173045"
                                 z3="0.51428"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.292317"
                                 y3="-3.287582"
                                 z3="-3.736742"/>
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                                 id="a28"
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                                 x3="4.508415"
                                 y3="-0.568984"
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                                 y3="-4.52974"
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                                 y3="-2.61807"
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                                 id="a37"
                                 x3="2.380217"
                                 y3="-4.056002"
                                 z3="-6.726928"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.899945"
                                 y3="-5.885101"
                                 z3="-0.013441"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.199684"
                                 y3="0.164285"
                                 z3="-1.981836"/>
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                                 x3="5.336282"
                                 y3="-6.529971"
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                           <atom elementType="Mo"
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                                 x3="2.794028"
                                 y3="-0.848867"
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                           <atom elementType="Mo"
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                                 x3="0.741958"
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                                 x3="3.211029"
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                                 id="a47"
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                                 y3="-5.118409"
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                                 id="a48"
                                 x3="3.714793"
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                                 id="a49"
                                 x3="1.487086"
                                 y3="-5.233635"
                                 z3="-1.711646"/>
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                                 id="a50"
                                 x3="5.739431"
                                 y3="-7.355813"
                                 z3="-3.971794"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
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                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
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                           <bond atomRefs2="a12 a18" order="S"/>
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                           <bond atomRefs2="a14 a20" order="S"/>
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                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
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                           <bond atomRefs2="a20 a21" order="S"/>
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                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)34(2(12,13,14)15)7(29,30,32-4(20,21,22)35(5)7)33-6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12,16-17,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5252,-2.7187,-4.2593;-.1603,-3.1856,-3.928;-.3623,-4.732,-6.261;.5232,-2.0592,-6.4066;1.9897,-5.0679,-4.2564;2.8001,-7.6861,-5.2883;.8965,-6.085,-1.8392;.1799,-7.1912,-4.4161;1.992,-8.505,-2.7039;3.5975,-6.1777,-2.8957;4.7569,-4.3261,-4.7763;2.3911,-4.1453,-1.514;3.4952,-10.5526,-2.2425;1.0474,-10.3461,-.5837;1.9276,.2138,-4.4986;5.1554,-4.562,-2.039;7.1383,-3.2452,-.4424;3.6306,-4.2019,-3.4118;6.6932,-6.4308,-.5839;2.5748,-9.4457,-.7456;2.1458,-7.7974,-.0404;1.3221,-6.7124,-1.1916;4.2067,-2.4278,-2.6004;3.608,-10.173,.5143;6.2923,-3.2876,-3.7367;6.3513,-.7004,-1.2516;1.2395,-1.6009,-2.2682;6.3761,-6.9704,-3.3344;.74,-2.2321,-2.8821;5.139,-1.2382,-4.1426;4.6226,-8.133,-1.3343;3.3164,-9.9511,-2.999;4.5084,-.569,-4.488;3.0173,-4.5297,-6.1564;6.8103,-2.6181,-3.2355;4.4832,-2.5868,-.0105;2.3802,-4.056,-6.7269;3.8999,-5.8851,-.0134;3.1997,.1643,-1.9818;5.3363,-6.53,-1.7145;5.9174,-2.4032,-1.4128;2.794,-.8489,-3.3837;.742,-3.5661,-5.4716;1.8759,-7.0793,-3.8888;1.9459,-3.2615,-1.609;3.211,-6.6529,-.012;3.4132,-5.1184,-.4492;3.7148,-2.9639,-.5059;1.4871,-5.2336,-1.7116;5.7394,-7.3558,-3.9718;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,1,5,10,23;7;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.51650867</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02305844</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">0.00393731</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">0.02305844</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00393731</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07400268</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">0.02453077</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="O"
                                 id="a1"
                                 x3="2.513125"
                                 y3="-2.715473"
                                 z3="-4.255479"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.17913"
                                 y3="-3.194271"
                                 z3="-3.923805"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.354601"
                                 y3="-4.747391"
                                 z3="-6.259397"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.49845"
                                 y3="-2.061284"
                                 z3="-6.405925"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.993516"
                                 y3="-5.06259"
                                 z3="-4.256547"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.835915"
                                 y3="-7.665625"
                                 z3="-5.29141"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.856473"
                                 y3="-6.124946"
                                 z3="-1.851539"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.202423"
                                 y3="-7.211766"
                                 z3="-4.452388"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.015248"
                                 y3="-8.523198"
                                 z3="-2.726488"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.581397"
                                 y3="-6.167349"
                                 z3="-2.86399"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.760786"
                                 y3="-4.335445"
                                 z3="-4.760995"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.392737"
                                 y3="-4.119252"
                                 z3="-1.487903"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.543878"
                                 y3="-10.55141"
                                 z3="-2.250386"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.063088"
                                 y3="-10.379433"
                                 z3="-0.631847"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.948584"
                                 y3="0.23819"
                                 z3="-4.499629"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.163258"
                                 y3="-4.558174"
                                 z3="-2.049876"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.177654"
                                 y3="-3.274403"
                                 z3="-0.495608"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.620384"
                                 y3="-4.203054"
                                 z3="-3.407557"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.678121"
                                 y3="-6.400303"
                                 z3="-0.562506"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.581614"
                                 y3="-9.459083"
                                 z3="-0.758662"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.123568"
                                 y3="-7.819515"
                                 z3="-0.054107"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.248083"
                                 y3="-6.781924"
                                 z3="-1.209664"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.217432"
                                 y3="-2.424066"
                                 z3="-2.612719"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.593359"
                                 y3="-10.189661"
                                 z3="0.515609"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.280981"
                                 y3="-3.291696"
                                 z3="-3.764945"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.412276"
                                 y3="-0.713848"
                                 z3="-1.273623"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.21822"
                                 y3="-1.572618"
                                 z3="-2.292409"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.34865"
                                 y3="-6.991289"
                                 z3="-3.297377"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.721968"
                                 y3="-2.220131"
                                 z3="-2.89067"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.128419"
                                 y3="-1.244711"
                                 z3="-4.171517"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.610167"
                                 y3="-8.122645"
                                 z3="-1.280577"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.383004"
                                 y3="-9.937438"
                                 z3="-3.000053"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.49932"
                                 y3="-0.566755"
                                 z3="-4.504277"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.010952"
                                 y3="-4.49822"
                                 z3="-6.134276"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.811098"
                                 y3="-2.621795"
                                 z3="-3.274167"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.532894"
                                 y3="-2.573054"
                                 z3="-0.014676"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.375691"
                                 y3="-4.040389"
                                 z3="-6.721313"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.864028"
                                 y3="-5.883559"
                                 z3="0.02537"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.195398"
                                 y3="0.158209"
                                 z3="-1.972581"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.31719"
                                 y3="-6.517972"
                                 z3="-1.686466"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.95074"
                                 y3="-2.409327"
                                 z3="-1.436929"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.795918"
                                 y3="-0.841748"
                                 z3="-3.385252"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.727454"
                                 y3="-3.563413"
                                 z3="-5.467405"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.88806"
                                 y3="-7.090929"
                                 z3="-3.893134"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.981693"
                                 y3="-3.217449"
                                 z3="-1.553879"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.171397"
                                 y3="-6.647189"
                                 z3="0.009867"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.382937"
                                 y3="-5.112941"
                                 z3="-0.408849"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.767771"
                                 y3="-2.981181"
                                 z3="-0.493913"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.471136"
                                 y3="-5.19725"
                                 z3="-1.716465"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.70532"
                                 y3="-7.337734"
                                 z3="-3.950317"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)34(2(12,13,14)15)7(29,30,32-4(20,21,22)35(5)7)33-6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12,16-17,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5131,-2.7155,-4.2555;-.1791,-3.1943,-3.9238;-.3546,-4.7474,-6.2594;.4985,-2.0613,-6.4059;1.9935,-5.0626,-4.2565;2.8359,-7.6656,-5.2914;.8565,-6.1249,-1.8515;.2024,-7.2118,-4.4524;2.0152,-8.5232,-2.7265;3.5814,-6.1673,-2.864;4.7608,-4.3354,-4.761;2.3927,-4.1193,-1.4879;3.5439,-10.5514,-2.2504;1.0631,-10.3794,-.6318;1.9486,.2382,-4.4996;5.1633,-4.5582,-2.0499;7.1777,-3.2744,-.4956;3.6204,-4.2031,-3.4076;6.6781,-6.4003,-.5625;2.5816,-9.4591,-.7587;2.1236,-7.8195,-.0541;1.2481,-6.7819,-1.2097;4.2174,-2.4241,-2.6127;3.5934,-10.1897,.5156;6.281,-3.2917,-3.7649;6.4123,-.7138,-1.2736;1.2182,-1.5726,-2.2924;6.3487,-6.9913,-3.2974;.722,-2.2201,-2.8907;5.1284,-1.2447,-4.1715;4.6102,-8.1226,-1.2806;3.383,-9.9374,-3.0001;4.4993,-.5668,-4.5043;3.011,-4.4982,-6.1343;6.8111,-2.6218,-3.2742;4.5329,-2.5731,-.0147;2.3757,-4.0404,-6.7213;3.864,-5.8836,.0254;3.1954,.1582,-1.9726;5.3172,-6.518,-1.6865;5.9507,-2.4093,-1.4369;2.7959,-.8417,-3.3853;.7275,-3.5634,-5.4674;1.8881,-7.0909,-3.8931;1.9817,-3.2174,-1.5539;3.1714,-6.6472,.0099;3.3829,-5.1129,-.4088;3.7678,-2.9812,-.4939;1.4711,-5.1973,-1.7165;5.7053,-7.3377,-3.9503;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,1,5,10,23;7;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.51618089</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03537782</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">0.00548083</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">0.03537782</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00548083</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03813056</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">0.00737927</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="O"
                                 id="a1"
                                 x3="2.513786"
                                 y3="-2.718129"
                                 z3="-4.253795"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.182164"
                                 y3="-3.198549"
                                 z3="-3.931087"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.355288"
                                 y3="-4.746167"
                                 z3="-6.263563"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.490607"
                                 y3="-2.060949"
                                 z3="-6.411419"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.992377"
                                 y3="-5.060683"
                                 z3="-4.257891"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.836381"
                                 y3="-7.665928"
                                 z3="-5.288387"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.881504"
                                 y3="-6.098504"
                                 z3="-1.84718"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.201987"
                                 y3="-7.208778"
                                 z3="-4.449821"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.015733"
                                 y3="-8.517925"
                                 z3="-2.722464"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.58286"
                                 y3="-6.166981"
                                 z3="-2.865069"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.761553"
                                 y3="-4.334188"
                                 z3="-4.75985"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.384765"
                                 y3="-4.125198"
                                 z3="-1.484378"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.539232"
                                 y3="-10.54626"
                                 z3="-2.245883"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.060587"
                                 y3="-10.375461"
                                 z3="-0.631106"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.948231"
                                 y3="0.236074"
                                 z3="-4.491872"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.164987"
                                 y3="-4.561355"
                                 z3="-2.047691"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.18212"
                                 y3="-3.267643"
                                 z3="-0.495065"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.621055"
                                 y3="-4.202813"
                                 z3="-3.406778"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.677782"
                                 y3="-6.398284"
                                 z3="-0.56317"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.580808"
                                 y3="-9.455883"
                                 z3="-0.755319"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.121525"
                                 y3="-7.81667"
                                 z3="-0.051166"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.279346"
                                 y3="-6.743793"
                                 z3="-1.200685"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.215373"
                                 y3="-2.426966"
                                 z3="-2.610683"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.59333"
                                 y3="-10.188658"
                                 z3="0.517741"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.275233"
                                 y3="-3.293026"
                                 z3="-3.764279"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.403737"
                                 y3="-0.7135"
                                 z3="-1.270887"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.223377"
                                 y3="-1.580512"
                                 z3="-2.286349"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.35376"
                                 y3="-6.994053"
                                 z3="-3.301702"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.733021"
                                 y3="-2.225411"
                                 z3="-2.890291"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.125232"
                                 y3="-1.255182"
                                 z3="-4.163431"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.610138"
                                 y3="-8.122599"
                                 z3="-1.281102"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.379145"
                                 y3="-9.93852"
                                 z3="-3.000445"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.499673"
                                 y3="-0.576249"
                                 z3="-4.501329"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.016193"
                                 y3="-4.498058"
                                 z3="-6.150024"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.80404"
                                 y3="-2.622487"
                                 z3="-3.272924"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.5339"
                                 y3="-2.574029"
                                 z3="-0.014174"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.375776"
                                 y3="-4.038934"
                                 z3="-6.72899"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.855667"
                                 y3="-5.878537"
                                 z3="0.010819"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.199988"
                                 y3="0.149601"
                                 z3="-1.965534"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.319078"
                                 y3="-6.520973"
                                 z3="-1.686796"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.947721"
                                 y3="-2.409936"
                                 z3="-1.434093"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.796042"
                                 y3="-0.846497"
                                 z3="-3.379948"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.726173"
                                 y3="-3.563093"
                                 z3="-5.470666"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.888227"
                                 y3="-7.087772"
                                 z3="-3.892569"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.969606"
                                 y3="-3.229678"
                                 z3="-1.55719"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.167728"
                                 y3="-6.644887"
                                 z3="-0.005489"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.373675"
                                 y3="-5.113452"
                                 z3="-0.429096"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.765982"
                                 y3="-2.980368"
                                 z3="-0.488976"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.467636"
                                 y3="-5.223022"
                                 z3="-1.70561"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.708824"
                                 y3="-7.337635"
                                 z3="-3.954999"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)34(2(12,13,14)15)7(29,30,32-4(20,21,22)35(5)7)33-6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12,16-17,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5138,-2.7181,-4.2538;-.1822,-3.1985,-3.9311;-.3553,-4.7462,-6.2636;.4906,-2.0609,-6.4114;1.9924,-5.0607,-4.2579;2.8364,-7.6659,-5.2884;.8815,-6.0985,-1.8472;.202,-7.2088,-4.4498;2.0157,-8.5179,-2.7225;3.5829,-6.167,-2.8651;4.7616,-4.3342,-4.7599;2.3848,-4.1252,-1.4844;3.5392,-10.5463,-2.2459;1.0606,-10.3755,-.6311;1.9482,.2361,-4.4919;5.165,-4.5614,-2.0477;7.1821,-3.2676,-.4951;3.6211,-4.2028,-3.4068;6.6778,-6.3983,-.5632;2.5808,-9.4559,-.7553;2.1215,-7.8167,-.0512;1.2793,-6.7438,-1.2007;4.2154,-2.427,-2.6107;3.5933,-10.1887,.5177;6.2752,-3.293,-3.7643;6.4037,-.7135,-1.2709;1.2234,-1.5805,-2.2863;6.3538,-6.9941,-3.3017;.733,-2.2254,-2.8903;5.1252,-1.2552,-4.1634;4.6101,-8.1226,-1.2811;3.3791,-9.9385,-3.0004;4.4997,-.5762,-4.5013;3.0162,-4.4981,-6.15;6.804,-2.6225,-3.2729;4.5339,-2.574,-.0142;2.3758,-4.0389,-6.729;3.8557,-5.8785,.0108;3.2,.1496,-1.9655;5.3191,-6.521,-1.6868;5.9477,-2.4099,-1.4341;2.796,-.8465,-3.3799;.7262,-3.5631,-5.4707;1.8882,-7.0878,-3.8926;1.9696,-3.2297,-1.5572;3.1677,-6.6449,-.0055;3.3737,-5.1135,-.4291;3.766,-2.9804,-.489;1.4676,-5.223,-1.7056;5.7088,-7.3376,-3.955;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,1,5,10,23;7;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.51831790</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01154087</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">0.00273938</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">0.01154087</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00273938</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03737941</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">0.00963006</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="O"
                                 id="a1"
                                 x3="2.517925"
                                 y3="-2.719601"
                                 z3="-4.254145"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.173155"
                                 y3="-3.188772"
                                 z3="-3.947937"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.345986"
                                 y3="-4.747411"
                                 z3="-6.273502"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.501152"
                                 y3="-2.064272"
                                 z3="-6.429909"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.986604"
                                 y3="-5.061155"
                                 z3="-4.256136"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.82063"
                                 y3="-7.670311"
                                 z3="-5.292573"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.883672"
                                 y3="-6.100812"
                                 z3="-1.833682"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.194287"
                                 y3="-7.20212"
                                 z3="-4.428949"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.01098"
                                 y3="-8.511848"
                                 z3="-2.711814"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.590451"
                                 y3="-6.171495"
                                 z3="-2.879788"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.759281"
                                 y3="-4.331437"
                                 z3="-4.76217"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.391563"
                                 y3="-4.125258"
                                 z3="-1.486812"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.521759"
                                 y3="-10.546327"
                                 z3="-2.238897"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.056765"
                                 y3="-10.364779"
                                 z3="-0.609541"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.937838"
                                 y3="0.230939"
                                 z3="-4.48356"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.164039"
                                 y3="-4.563597"
                                 z3="-2.044035"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.17899"
                                 y3="-3.260659"
                                 z3="-0.489886"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.622146"
                                 y3="-4.202344"
                                 z3="-3.405943"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.686352"
                                 y3="-6.407584"
                                 z3="-0.575158"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.57933"
                                 y3="-9.450817"
                                 z3="-0.746566"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.132092"
                                 y3="-7.808924"
                                 z3="-0.039949"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.291507"
                                 y3="-6.742349"
                                 z3="-1.189188"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.213953"
                                 y3="-2.427807"
                                 z3="-2.609395"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.599703"
                                 y3="-10.183871"
                                 z3="0.520333"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.273139"
                                 y3="-3.279167"
                                 z3="-3.760049"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.377523"
                                 y3="-0.709503"
                                 z3="-1.254002"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.230182"
                                 y3="-1.583263"
                                 z3="-2.272959"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.360803"
                                 y3="-6.991951"
                                 z3="-3.315202"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.733273"
                                 y3="-2.218549"
                                 z3="-2.881509"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.126299"
                                 y3="-1.24438"
                                 z3="-4.153351"/>
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                                 id="a31"
                                 x3="4.613497"
                                 y3="-8.125145"
                                 z3="-1.295638"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.341765"
                                 y3="-9.952594"
                                 z3="-3.000258"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.494146"
                                 y3="-0.578745"
                                 z3="-4.505111"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.031244"
                                 y3="-4.506445"
                                 z3="-6.155623"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.799117"
                                 y3="-2.611127"
                                 z3="-3.262987"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.520943"
                                 y3="-2.588531"
                                 z3="-0.011428"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.390762"
                                 y3="-4.047256"
                                 z3="-6.734471"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.863457"
                                 y3="-5.8747"
                                 z3="-0.007474"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.214573"
                                 y3="0.147165"
                                 z3="-1.966541"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.325724"
                                 y3="-6.524983"
                                 z3="-1.696184"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.936422"
                                 y3="-2.408948"
                                 z3="-1.425046"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.794936"
                                 y3="-0.849092"
                                 z3="-3.376045"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.736706"
                                 y3="-3.564072"
                                 z3="-5.483586"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.886688"
                                 y3="-7.0855"
                                 z3="-3.890304"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.961393"
                                 y3="-3.236892"
                                 z3="-1.566097"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.180362"
                                 y3="-6.646157"
                                 z3="-0.012887"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.373076"
                                 y3="-5.116984"
                                 z3="-0.452486"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.751167"
                                 y3="-2.989266"
                                 z3="-0.488588"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.477928"
                                 y3="-5.239332"
                                 z3="-1.693521"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.711041"
                                 y3="-7.32047"
                                 z3="-3.972105"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)34(2(12,13,14)15)7(29,30,32-4(20,21,22)35(5)7)33-6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12,16-17,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5179,-2.7196,-4.2541;-.1732,-3.1888,-3.9479;-.346,-4.7474,-6.2735;.5012,-2.0643,-6.4299;1.9866,-5.0612,-4.2561;2.8206,-7.6703,-5.2926;.8837,-6.1008,-1.8337;.1943,-7.2021,-4.4289;2.011,-8.5118,-2.7118;3.5905,-6.1715,-2.8798;4.7593,-4.3314,-4.7622;2.3916,-4.1253,-1.4868;3.5218,-10.5463,-2.2389;1.0568,-10.3648,-.6095;1.9378,.2309,-4.4836;5.164,-4.5636,-2.044;7.179,-3.2607,-.4899;3.6221,-4.2023,-3.4059;6.6864,-6.4076,-.5752;2.5793,-9.4508,-.7466;2.1321,-7.8089,-.0399;1.2915,-6.7423,-1.1892;4.214,-2.4278,-2.6094;3.5997,-10.1839,.5203;6.2731,-3.2792,-3.76;6.3775,-.7095,-1.254;1.2302,-1.5833,-2.273;6.3608,-6.992,-3.3152;.7333,-2.2185,-2.8815;5.1263,-1.2444,-4.1534;4.6135,-8.1251,-1.2956;3.3418,-9.9526,-3.0003;4.4941,-.5787,-4.5051;3.0312,-4.5064,-6.1556;6.7991,-2.6111,-3.263;4.5209,-2.5885,-.0114;2.3908,-4.0473,-6.7345;3.8635,-5.8747,-.0075;3.2146,.1472,-1.9665;5.3257,-6.525,-1.6962;5.9364,-2.4089,-1.425;2.7949,-.8491,-3.376;.7367,-3.5641,-5.4836;1.8867,-7.0855,-3.8903;1.9614,-3.2369,-1.5661;3.1804,-6.6462,-.0129;3.3731,-5.117,-.4525;3.7512,-2.9893,-.4886;1.4779,-5.2393,-1.6935;5.711,-7.3205,-3.9721;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,1,5,10,23;7;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.51869174</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01121397</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">0.00256333</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">0.01121397</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00256333</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04052498</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">0.00939454</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>
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                                 id="a1"
                                 x3="2.519708"
                                 y3="-2.722802"
                                 z3="-4.253879"/>
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                                 y3="-3.175726"
                                 z3="-3.970037"/>
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                                 x3="-0.333526"
                                 y3="-4.75092"
                                 z3="-6.284836"/>
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                                 x3="0.509396"
                                 y3="-2.068242"
                                 z3="-6.459272"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.976557"
                                 y3="-5.057963"
                                 z3="-4.251326"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.8063"
                                 y3="-7.669737"
                                 z3="-5.29688"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.881764"
                                 y3="-6.1022"
                                 z3="-1.814762"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.18699"
                                 y3="-7.195422"
                                 z3="-4.407696"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.012615"
                                 y3="-8.505924"
                                 z3="-2.702983"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.591735"
                                 y3="-6.174153"
                                 z3="-2.887653"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.75905"
                                 y3="-4.333308"
                                 z3="-4.756581"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.400562"
                                 y3="-4.120849"
                                 z3="-1.480022"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.515849"
                                 y3="-10.545205"
                                 z3="-2.232262"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.058773"
                                 y3="-10.361321"
                                 z3="-0.600145"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.934708"
                                 y3="0.229228"
                                 z3="-4.480755"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.164539"
                                 y3="-4.567363"
                                 z3="-2.040068"/>
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                                 id="a17"
                                 x3="7.182431"
                                 y3="-3.2564"
                                 z3="-0.492021"/>
                           <atom elementType="Mo"
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                                 x3="3.619117"
                                 y3="-4.202636"
                                 z3="-3.402579"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.69775"
                                 y3="-6.414249"
                                 z3="-0.592864"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.581556"
                                 y3="-9.447799"
                                 z3="-0.740355"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.139284"
                                 y3="-7.80652"
                                 z3="-0.027449"/>
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                                 x3="1.293162"
                                 y3="-6.745229"
                                 z3="-1.172927"/>
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                                 y3="-2.428752"
                                 z3="-2.61315"/>
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                                 id="a24"
                                 x3="3.603986"
                                 y3="-10.184339"
                                 z3="0.523142"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.265822"
                                 y3="-3.262329"
                                 z3="-3.759004"/>
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                                 id="a26"
                                 x3="6.35463"
                                 y3="-0.708361"
                                 z3="-1.236257"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.230821"
                                 y3="-1.583962"
                                 z3="-2.27344"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.356445"
                                 y3="-6.99497"
                                 z3="-3.330249"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.734689"
                                 y3="-2.21445"
                                 z3="-2.885912"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.125153"
                                 y3="-1.242974"
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                           <atom elementType="O"
                                 id="a31"
                                 x3="4.614595"
                                 y3="-8.129371"
                                 z3="-1.298873"/>
                           <atom elementType="H"
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                                 x3="3.326716"
                                 y3="-9.962094"
                                 z3="-2.999411"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.490114"
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                                 z3="-4.516072"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.054611"
                                 y3="-4.493739"
                                 z3="-6.148424"/>
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                                 id="a35"
                                 x3="6.793584"
                                 y3="-2.600116"
                                 z3="-3.256566"/>
                           <atom elementType="O"
                                 id="a36"
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                                 y3="-2.604576"
                                 z3="-0.011575"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.409128"
                                 y3="-4.051198"
                                 z3="-6.734799"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.869454"
                                 y3="-5.875489"
                                 z3="-0.014641"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.2305"
                                 y3="0.140486"
                                 z3="-1.970395"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.328551"
                                 y3="-6.530318"
                                 z3="-1.70233"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.927631"
                                 y3="-2.410171"
                                 z3="-1.417207"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.795505"
                                 y3="-0.852304"
                                 z3="-3.377044"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.742385"
                                 y3="-3.560399"
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                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.88552"
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                           <atom elementType="H"
                                 id="a45"
                                 x3="1.962702"
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                           <atom elementType="H"
                                 id="a46"
                                 x3="3.187951"
                                 y3="-6.649614"
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                                 id="a47"
                                 x3="3.374201"
                                 y3="-5.118876"
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                                 id="a48"
                                 x3="3.744001"
                                 y3="-3.014584"
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                           <atom elementType="H"
                                 id="a49"
                                 x3="1.474144"
                                 y3="-5.254713"
                                 z3="-1.682025"/>
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                                 id="a50"
                                 x3="5.693695"
                                 y3="-7.279945"
                                 z3="-3.994942"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a18" order="S"/>
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                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
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                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
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                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
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                           <bond atomRefs2="a23 a42" order="S"/>
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                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)34(2(12,13,14)15)7(29,30,32-4(20,21,22)35(5)7)33-6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12,16-17,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1O3O1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s5s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5197,-2.7228,-4.2539;-.1728,-3.1757,-3.97;-.3335,-4.7509,-6.2848;.5094,-2.0682,-6.4593;1.9766,-5.058,-4.2513;2.8063,-7.6697,-5.2969;.8818,-6.1022,-1.8148;.187,-7.1954,-4.4077;2.0126,-8.5059,-2.703;3.5917,-6.1742,-2.8877;4.7591,-4.3333,-4.7566;2.4006,-4.1208,-1.48;3.5158,-10.5452,-2.2323;1.0588,-10.3613,-.6001;1.9347,.2292,-4.4808;5.1645,-4.5674,-2.0401;7.1824,-3.2564,-.492;3.6191,-4.2026,-3.4026;6.6978,-6.4142,-.5929;2.5816,-9.4478,-.7404;2.1393,-7.8065,-.0274;1.2932,-6.7452,-1.1729;4.2147,-2.4288,-2.6132;3.604,-10.1843,.5231;6.2658,-3.2623,-3.759;6.3546,-.7084,-1.2363;1.2308,-1.584,-2.2734;6.3564,-6.995,-3.3302;.7347,-2.2144,-2.8859;5.1252,-1.243,-4.1501;4.6146,-8.1294,-1.2989;3.3267,-9.9621,-2.9994;4.4901,-.5876,-4.5161;3.0546,-4.4937,-6.1484;6.7936,-2.6001,-3.2566;4.5112,-2.6046,-.0116;2.4091,-4.0512,-6.7348;3.8695,-5.8755,-.0146;3.2305,.1405,-1.9704;5.3286,-6.5303,-1.7023;5.9276,-2.4102,-1.4172;2.7955,-.8523,-3.377;.7424,-3.5604,-5.4988;1.8855,-7.0834,-3.887;1.9627,-3.2356,-1.5598;3.188,-6.6496,-.0151;3.3742,-5.1189,-.4583;3.744,-3.0146,-.487;1.4741,-5.2547,-1.682;5.6937,-7.2799,-3.9949;/R:/0/N:20,43,41,40,44,42,18,13,14,21,24,37,2,3,4,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,1,5,10,23;7;38/E:(9,10,11)(13,14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,13.1,14.1,15.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.51914972</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01158407</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">0.00242429</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">0.01158407</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00242429</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11003906</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">0.01987695</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="O"
                                 id="a1"
                                 x3="2.518654"
                                 y3="-2.728767"
                                 z3="-4.253451"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.177332"
                                 y3="-3.156259"
                                 z3="-4.013059"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.3077"
                                 y3="-4.762317"
                                 z3="-6.307804"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.509656"
                                 y3="-2.073866"
                                 z3="-6.511554"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.960513"
                                 y3="-5.049016"
                                 z3="-4.240526"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.789039"
                                 y3="-7.660067"
                                 z3="-5.304609"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.864175"
                                 y3="-6.11182"
                                 z3="-1.777743"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.180042"
                                 y3="-7.196202"
                                 z3="-4.377779"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.028506"
                                 y3="-8.499639"
                                 z3="-2.696039"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.583687"
                                 y3="-6.175462"
                                 z3="-2.885129"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.762678"
                                 y3="-4.343529"
                                 z3="-4.735198"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.418656"
                                 y3="-4.10051"
                                 z3="-1.449681"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.532121"
                                 y3="-10.537097"
                                 z3="-2.220984"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.070781"
                                 y3="-10.366341"
                                 z3="-0.609795"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.940554"
                                 y3="0.233604"
                                 z3="-4.477035"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.168221"
                                 y3="-4.576777"
                                 z3="-2.035259"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.206064"
                                 y3="-3.260609"
                                 z3="-0.515524"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.608863"
                                 y3="-4.204169"
                                 z3="-3.392764"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.717511"
                                 y3="-6.416489"
                                 z3="-0.622179"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.591235"
                                 y3="-9.445741"
                                 z3="-0.735952"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.139438"
                                 y3="-7.811384"
                                 z3="-0.007666"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.277522"
                                 y3="-6.761442"
                                 z3="-1.14203"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.221028"
                                 y3="-2.430688"
                                 z3="-2.627812"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.606663"
                                 y3="-10.194587"
                                 z3="0.525739"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.245992"
                                 y3="-3.2292"
                                 z3="-3.766761"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.32866"
                                 y3="-0.714302"
                                 z3="-1.203163"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.226019"
                                 y3="-1.576777"
                                 z3="-2.283828"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.328148"
                                 y3="-7.012389"
                                 z3="-3.346995"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.734165"
                                 y3="-2.203169"
                                 z3="-2.899477"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.118736"
                                 y3="-1.246175"
                                 z3="-4.161364"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.611685"
                                 y3="-8.135132"
                                 z3="-1.27573"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.331391"
                                 y3="-9.974306"
                                 z3="-2.99946"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.478557"
                                 y3="-0.610027"
                                 z3="-4.552895"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.099895"
                                 y3="-4.450199"
                                 z3="-6.139371"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.783177"
                                 y3="-2.581471"
                                 z3="-3.254719"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.508034"
                                 y3="-2.635551"
                                 z3="-0.020112"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.440178"
                                 y3="-4.05036"
                                 z3="-6.74071"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.865858"
                                 y3="-5.879787"
                                 z3="-0.009785"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.266704"
                                 y3="0.118925"
                                 z3="-1.977181"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.325067"
                                 y3="-6.538558"
                                 z3="-1.698341"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.923747"
                                 y3="-2.418773"
                                 z3="-1.408289"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.800581"
                                 y3="-0.859626"
                                 z3="-3.382708"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.747634"
                                 y3="-3.551855"
                                 z3="-5.528363"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.886682"
                                 y3="-7.081557"
                                 z3="-3.88143"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.977722"
                                 y3="-3.2165"
                                 z3="-1.522885"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.1847"
                                 y3="-6.655775"
                                 z3="-0.009726"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.364858"
                                 y3="-5.123171"
                                 z3="-0.448828"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.744604"
                                 y3="-3.067812"
                                 z3="-0.488717"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.452137"
                                 y3="-5.275871"
                                 z3="-1.655835"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.642537"
                                 y3="-7.169906"
                                 z3="-4.032146"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH7Mo6O25.HMoO4.2H2O/c7-1(8,9,10)26-4(18,19)28-6(24,25,27-3(15,16,17)30(4)6)29-5(20,21,22,23)31(6)2(11,12,13)14;2-1(3,4)5;;/h7,11-12,15,20-21,24H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5187,-2.7288,-4.2535;-.1773,-3.1563,-4.0131;-.3077,-4.7623,-6.3078;.5097,-2.0739,-6.5116;1.9605,-5.049,-4.2405;2.789,-7.6601,-5.3046;.8642,-6.1118,-1.7777;.18,-7.1962,-4.3778;2.0285,-8.4996,-2.696;3.5837,-6.1755,-2.8851;4.7627,-4.3435,-4.7352;2.4187,-4.1005,-1.4497;3.5321,-10.5371,-2.221;1.0708,-10.3663,-.6098;1.9406,.2336,-4.477;5.1682,-4.5768,-2.0353;7.2061,-3.2606,-.5155;3.6089,-4.2042,-3.3928;6.7175,-6.4165,-.6222;2.5912,-9.4457,-.736;2.1394,-7.8114,-.0077;1.2775,-6.7614,-1.142;4.221,-2.4307,-2.6278;3.6067,-10.1946,.5257;6.246,-3.2292,-3.7668;6.3287,-.7143,-1.2032;1.226,-1.5768,-2.2838;6.3281,-7.0124,-3.347;.7342,-2.2032,-2.8995;5.1187,-1.2462,-4.1614;4.6117,-8.1351,-1.2757;3.3314,-9.9743,-2.9995;4.4786,-.61,-4.5529;3.0999,-4.4502,-6.1394;6.7832,-2.5815,-3.2547;4.508,-2.6356,-.0201;2.4402,-4.0504,-6.7407;3.8659,-5.8798,-.0098;3.2667,.1189,-1.9772;5.3251,-6.5386,-1.6983;5.9237,-2.4188,-1.4083;2.8006,-.8596,-3.3827;.7476,-3.5519,-5.5284;1.8867,-7.0816,-3.8814;1.9777,-3.2165,-1.5229;3.1847,-6.6558,-.0097;3.3649,-5.1232,-.4488;3.7446,-3.0678,-.4887;1.4521,-5.2759,-1.6558;5.6425,-7.1699,-4.0321;/R:/0/N:20,41,40,44,42,18,13,14,21,24,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,5,1,10,23;43,37,2,3,4;7;38/E:(8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23);(3,4,5);;/CRV:6.7,8.1,9.1,10.1,13.1,14.1,16.1,17.1,18.1,19.1,22.1,23.1,25.1,30.3,31.3;3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52031363</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01121652</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">0.00224006</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">0.01121652</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224006</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07074535</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">0.01228082</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="O"
                                 id="a1"
                                 x3="2.516986"
                                 y3="-2.731185"
                                 z3="-4.256937"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.180447"
                                 y3="-3.146559"
                                 z3="-4.031125"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.297957"
                                 y3="-4.768688"
                                 z3="-6.316285"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.511335"
                                 y3="-2.077395"
                                 z3="-6.535137"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.953495"
                                 y3="-5.046058"
                                 z3="-4.233685"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.78179"
                                 y3="-7.654079"
                                 z3="-5.307821"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.849754"
                                 y3="-6.119621"
                                 z3="-1.75864"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.176427"
                                 y3="-7.202439"
                                 z3="-4.368805"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.040379"
                                 y3="-8.499329"
                                 z3="-2.696409"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.575707"
                                 y3="-6.174354"
                                 z3="-2.879997"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.764062"
                                 y3="-4.351289"
                                 z3="-4.724691"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.426836"
                                 y3="-4.086634"
                                 z3="-1.430125"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.549449"
                                 y3="-10.533117"
                                 z3="-2.214554"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.080579"
                                 y3="-10.36743"
                                 z3="-0.620692"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.949693"
                                 y3="0.238683"
                                 z3="-4.480909"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.167937"
                                 y3="-4.582488"
                                 z3="-2.034693"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.216575"
                                 y3="-3.265639"
                                 z3="-0.522292"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.602022"
                                 y3="-4.204382"
                                 z3="-3.389482"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.732088"
                                 y3="-6.422945"
                                 z3="-0.644653"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.599737"
                                 y3="-9.442716"
                                 z3="-0.735839"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.134642"
                                 y3="-7.811902"
                                 z3="-0.003062"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.268499"
                                 y3="-6.77052"
                                 z3="-1.12657"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.222395"
                                 y3="-2.43273"
                                 z3="-2.635576"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.608761"
                                 y3="-10.194047"
                                 z3="0.529257"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.238636"
                                 y3="-3.215661"
                                 z3="-3.766711"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.313025"
                                 y3="-0.720871"
                                 z3="-1.180715"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.223443"
                                 y3="-1.571447"
                                 z3="-2.295923"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.298646"
                                 y3="-7.021811"
                                 z3="-3.360459"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.733173"
                                 y3="-2.198509"
                                 z3="-2.911786"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.118251"
                                 y3="-1.25124"
                                 z3="-4.177343"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.609282"
                                 y3="-8.137032"
                                 z3="-1.25869"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.347895"
                                 y3="-9.978058"
                                 z3="-2.99794"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.475127"
                                 y3="-0.622627"
                                 z3="-4.576722"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.1210"
                                 y3="-4.418384"
                                 z3="-6.129369"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.781419"
                                 y3="-2.577003"
                                 z3="-3.248708"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.506944"
                                 y3="-2.659315"
                                 z3="-0.023488"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.452965"
                                 y3="-4.047115"
                                 z3="-6.740208"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.869854"
                                 y3="-5.88445"
                                 z3="-0.000093"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.283028"
                                 y3="0.10956"
                                 z3="-1.98627"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.321222"
                                 y3="-6.542063"
                                 z3="-1.695795"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.921946"
                                 y3="-2.426932"
                                 z3="-1.4002"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.805018"
                                 y3="-0.863726"
                                 z3="-3.391192"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.748327"
                                 y3="-3.547721"
                                 z3="-5.541492"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.885481"
                                 y3="-7.081755"
                                 z3="-3.878967"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.983203"
                                 y3="-3.20453"
                                 z3="-1.503445"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.183888"
                                 y3="-6.656336"
                                 z3="-0.00263"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.371679"
                                 y3="-5.123161"
                                 z3="-0.432172"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.745071"
                                 y3="-3.103446"
                                 z3="-0.48923"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.43423"
                                 y3="-5.278843"
                                 z3="-1.643285"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.604552"
                                 y3="-7.099161"
                                 z3="-4.051093"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH7Mo6O25.HMoO4.2H2O/c7-1(8,9,10)26-4(18,19)28-6(24,25,27-3(15,16,17)30(4)6)29-5(20,21,22,23)31(6)2(11,12,13)14;2-1(3,4)5;;/h7,11-12,15,20-21,24H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.517,-2.7312,-4.2569;-.1804,-3.1466,-4.0311;-.298,-4.7687,-6.3163;.5113,-2.0774,-6.5351;1.9535,-5.0461,-4.2337;2.7818,-7.6541,-5.3078;.8498,-6.1196,-1.7586;.1764,-7.2024,-4.3688;2.0404,-8.4993,-2.6964;3.5757,-6.1744,-2.88;4.7641,-4.3513,-4.7247;2.4268,-4.0866,-1.4301;3.5494,-10.5331,-2.2146;1.0806,-10.3674,-.6207;1.9497,.2387,-4.4809;5.1679,-4.5825,-2.0347;7.2166,-3.2656,-.5223;3.602,-4.2044,-3.3895;6.7321,-6.4229,-.6447;2.5997,-9.4427,-.7358;2.1346,-7.8119,-.0031;1.2685,-6.7705,-1.1266;4.2224,-2.4327,-2.6356;3.6088,-10.194,.5293;6.2386,-3.2157,-3.7667;6.313,-.7209,-1.1807;1.2234,-1.5714,-2.2959;6.2986,-7.0218,-3.3605;.7332,-2.1985,-2.9118;5.1183,-1.2512,-4.1773;4.6093,-8.137,-1.2587;3.3479,-9.9781,-2.9979;4.4751,-.6226,-4.5767;3.121,-4.4184,-6.1294;6.7814,-2.577,-3.2487;4.5069,-2.6593,-.0235;2.453,-4.0471,-6.7402;3.8699,-5.8845,-.0001;3.283,.1096,-1.9863;5.3212,-6.5421,-1.6958;5.9219,-2.4269,-1.4002;2.805,-.8637,-3.3912;.7483,-3.5477,-5.5415;1.8855,-7.0818,-3.879;1.9832,-3.2045,-1.5034;3.1839,-6.6563,-.0026;3.3717,-5.1232,-.4322;3.7451,-3.1034,-.4892;1.4342,-5.2788,-1.6433;5.6046,-7.0992,-4.0511;/R:/0/N:20,41,40,44,42,18,13,14,21,24,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,5,1,10,23;43,37,2,3,4;7;38/E:(8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23);(3,4,5);;/CRV:6.7,8.1,9.1,10.1,13.1,14.1,16.1,17.1,18.1,19.1,22.1,23.1,25.1,30.3,31.3;3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52071205</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01080671</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">0.00201761</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">0.01080671</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201761</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08421670</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">0.01252218</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="O"
                                 id="a1"
                                 x3="2.513825"
                                 y3="-2.733803"
                                 z3="-4.263539"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.184598"
                                 y3="-3.143528"
                                 z3="-4.044044"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.288187"
                                 y3="-4.774448"
                                 z3="-6.326713"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.508902"
                                 y3="-2.078165"
                                 z3="-6.548298"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.949003"
                                 y3="-5.045802"
                                 z3="-4.225448"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.773149"
                                 y3="-7.651422"
                                 z3="-5.309813"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.836761"
                                 y3="-6.122276"
                                 z3="-1.738079"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.171411"
                                 y3="-7.20841"
                                 z3="-4.359323"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.051077"
                                 y3="-8.500517"
                                 z3="-2.698357"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.565286"
                                 y3="-6.175173"
                                 z3="-2.871789"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.763879"
                                 y3="-4.363693"
                                 z3="-4.716615"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.440691"
                                 y3="-4.073086"
                                 z3="-1.411354"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.567452"
                                 y3="-10.529147"
                                 z3="-2.212955"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.090345"
                                 y3="-10.370862"
                                 z3="-0.634025"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.960264"
                                 y3="0.241683"
                                 z3="-4.489101"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.163007"
                                 y3="-4.588356"
                                 z3="-2.033084"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.221406"
                                 y3="-3.272869"
                                 z3="-0.522547"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.594927"
                                 y3="-4.205898"
                                 z3="-3.387666"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.745674"
                                 y3="-6.432784"
                                 z3="-0.66335"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.608365"
                                 y3="-9.442662"
                                 z3="-0.738046"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.129205"
                                 y3="-7.815856"
                                 z3="-0.000353"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.261851"
                                 y3="-6.774885"
                                 z3="-1.110487"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.225774"
                                 y3="-2.434289"
                                 z3="-2.64711"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.611564"
                                 y3="-10.196597"
                                 z3="0.529732"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.235343"
                                 y3="-3.210748"
                                 z3="-3.764151"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.303134"
                                 y3="-0.728226"
                                 z3="-1.161986"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.222874"
                                 y3="-1.56967"
                                 z3="-2.308369"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.264455"
                                 y3="-7.02529"
                                 z3="-3.37053"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.734218"
                                 y3="-2.198963"
                                 z3="-2.923017"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.118414"
                                 y3="-1.258002"
                                 z3="-4.198057"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.608046"
                                 y3="-8.138921"
                                 z3="-1.238722"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.367554"
                                 y3="-9.976079"
                                 z3="-2.997912"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.474466"
                                 y3="-0.631179"
                                 z3="-4.598916"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.14191"
                                 y3="-4.376763"
                                 z3="-6.11965"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.785468"
                                 y3="-2.58242"
                                 z3="-3.240827"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.50224"
                                 y3="-2.675454"
                                 z3="-0.032711"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.462022"
                                 y3="-4.040606"
                                 z3="-6.738079"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.873211"
                                 y3="-5.891759"
                                 z3="0.012305"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.290878"
                                 y3="0.102011"
                                 z3="-1.996943"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.315563"
                                 y3="-6.543976"
                                 z3="-1.688637"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.921952"
                                 y3="-2.435078"
                                 z3="-1.393884"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.810025"
                                 y3="-0.868981"
                                 z3="-3.402552"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.748246"
                                 y3="-3.544766"
                                 z3="-5.551632"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.883094"
                                 y3="-7.082307"
                                 z3="-3.876484"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.995795"
                                 y3="-3.192165"
                                 z3="-1.485623"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.182355"
                                 y3="-6.658917"
                                 z3="0.007219"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.378828"
                                 y3="-5.12717"
                                 z3="-0.414777"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.740034"
                                 y3="-3.125545"
                                 z3="-0.499248"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.415913"
                                 y3="-5.279734"
                                 z3="-1.630787"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.570973"
                                 y3="-7.014944"
                                 z3="-4.066317"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH7Mo6O25.HMoO4.2H2O/c7-1(8,9,10)26-4(18,19)28-6(24,25,27-3(15,16,17)30(4)6)29-5(20,21,22,23)31(6)2(11,12,13)14;2-1(3,4)5;;/h7,11-12,15,20-21,24H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5138,-2.7338,-4.2635;-.1846,-3.1435,-4.044;-.2882,-4.7744,-6.3267;.5089,-2.0782,-6.5483;1.949,-5.0458,-4.2254;2.7731,-7.6514,-5.3098;.8368,-6.1223,-1.7381;.1714,-7.2084,-4.3593;2.0511,-8.5005,-2.6984;3.5653,-6.1752,-2.8718;4.7639,-4.3637,-4.7166;2.4407,-4.0731,-1.4114;3.5675,-10.5291,-2.213;1.0903,-10.3709,-.634;1.9603,.2417,-4.4891;5.163,-4.5884,-2.0331;7.2214,-3.2729,-.5225;3.5949,-4.2059,-3.3877;6.7457,-6.4328,-.6633;2.6084,-9.4427,-.738;2.1292,-7.8159,-.0004;1.2619,-6.7749,-1.1105;4.2258,-2.4343,-2.6471;3.6116,-10.1966,.5297;6.2353,-3.2107,-3.7642;6.3031,-.7282,-1.162;1.2229,-1.5697,-2.3084;6.2645,-7.0253,-3.3705;.7342,-2.199,-2.923;5.1184,-1.258,-4.1981;4.608,-8.1389,-1.2387;3.3676,-9.9761,-2.9979;4.4745,-.6312,-4.5989;3.1419,-4.3768,-6.1197;6.7855,-2.5824,-3.2408;4.5022,-2.6755,-.0327;2.462,-4.0406,-6.7381;3.8732,-5.8918,.0123;3.2909,.102,-1.9969;5.3156,-6.544,-1.6886;5.922,-2.4351,-1.3939;2.81,-.869,-3.4026;.7482,-3.5448,-5.5516;1.8831,-7.0823,-3.8765;1.9958,-3.1922,-1.4856;3.1824,-6.6589,.0072;3.3788,-5.1272,-.4148;3.74,-3.1255,-.4992;1.4159,-5.2797,-1.6308;5.571,-7.0149,-4.0663;/R:/0/N:20,41,40,44,42,18,13,14,21,24,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,5,1,10,23;43,37,2,3,4;7;38/E:(8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23);(3,4,5);;/CRV:6.7,8.1,9.1,10.1,13.1,14.1,16.1,17.1,18.1,19.1,22.1,23.1,25.1,30.3,31.3;3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52114615</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00873303</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">0.00190503</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">0.00873303</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190503</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06802974</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">0.00978497</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="O"
                                 id="a1"
                                 x3="2.513038"
                                 y3="-2.735419"
                                 z3="-4.274783"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.182132"
                                 y3="-3.149336"
                                 z3="-4.04034"/>
                           <atom elementType="O"
                                 id="a3"
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                                 y3="-4.776413"
                                 z3="-6.329242"/>
                           <atom elementType="O"
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                                 x3="0.496128"
                                 y3="-2.073783"
                                 z3="-6.53863"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.949248"
                                 y3="-5.050992"
                                 z3="-4.219345"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.769646"
                                 y3="-7.653681"
                                 z3="-5.309378"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.830234"
                                 y3="-6.121643"
                                 z3="-1.727676"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.166743"
                                 y3="-7.21596"
                                 z3="-4.357777"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.057184"
                                 y3="-8.503243"
                                 z3="-2.700786"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.558312"
                                 y3="-6.174872"
                                 z3="-2.866968"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.762049"
                                 y3="-4.373796"
                                 z3="-4.718623"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.446517"
                                 y3="-4.064613"
                                 z3="-1.399658"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.580512"
                                 y3="-10.527362"
                                 z3="-2.213621"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.095865"
                                 y3="-10.370632"
                                 z3="-0.642692"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.970836"
                                 y3="0.240753"
                                 z3="-4.500389"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.15539"
                                 y3="-4.591582"
                                 z3="-2.030573"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.222736"
                                 y3="-3.276169"
                                 z3="-0.512332"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.5919"
                                 y3="-4.206644"
                                 z3="-3.39063"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.754106"
                                 y3="-6.444085"
                                 z3="-0.672071"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.614085"
                                 y3="-9.442036"
                                 z3="-0.740088"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.125853"
                                 y3="-7.817184"
                                 z3="-0.000774"/>
                           <atom elementType="H"
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                                 x3="1.264183"
                                 y3="-6.773107"
                                 z3="-1.103597"/>
                           <atom elementType="O"
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                                 x3="4.226156"
                                 y3="-2.436669"
                                 z3="-2.654037"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.613716"
                                 y3="-10.195827"
                                 z3="0.530724"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.239276"
                                 y3="-3.219079"
                                 z3="-3.756807"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.294115"
                                 y3="-0.733395"
                                 z3="-1.151756"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.226998"
                                 y3="-1.573359"
                                 z3="-2.320015"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.234719"
                                 y3="-7.01955"
                                 z3="-3.375672"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.736478"
                                 y3="-2.203562"
                                 z3="-2.933808"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.125873"
                                 y3="-1.264106"
                                 z3="-4.21423"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.605956"
                                 y3="-8.13801"
                                 z3="-1.224778"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.388713"
                                 y3="-9.966487"
                                 z3="-2.995343"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.482337"
                                 y3="-0.633886"
                                 z3="-4.609392"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.151571"
                                 y3="-4.337788"
                                 z3="-6.118424"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.795112"
                                 y3="-2.598904"
                                 z3="-3.230479"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.501852"
                                 y3="-2.688645"
                                 z3="-0.038341"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.458232"
                                 y3="-4.031466"
                                 z3="-6.737754"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.877729"
                                 y3="-5.895587"
                                 z3="0.020103"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.289277"
                                 y3="0.099537"
                                 z3="-2.007988"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.309877"
                                 y3="-6.542303"
                                 z3="-1.680302"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.924321"
                                 y3="-2.442414"
                                 z3="-1.387812"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.816101"
                                 y3="-0.874839"
                                 z3="-3.414432"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.747803"
                                 y3="-3.544835"
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                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.879087"
                                 y3="-7.084003"
                                 z3="-3.876708"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.989052"
                                 y3="-3.190857"
                                 z3="-1.488625"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.184611"
                                 y3="-6.659923"
                                 z3="0.015924"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.386111"
                                 y3="-5.129415"
                                 z3="-0.403776"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.736339"
                                 y3="-3.137496"
                                 z3="-0.507897"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.404551"
                                 y3="-5.276918"
                                 z3="-1.624328"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.546614"
                                 y3="-6.946914"
                                 z3="-4.073117"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH7Mo6O25.HMoO4.2H2O/c7-1(8,9,10)26-4(18,19)28-6(24,25,27-3(15,16,17)30(4)6)29-5(20,21,22,23)31(6)2(11,12,13)14;2-1(3,4)5;;/h7,11-12,15,20-21,24H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nOO1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.513,-2.7354,-4.2748;-.1821,-3.1493,-4.0403;-.287,-4.7764,-6.3292;.4961,-2.0738,-6.5386;1.9492,-5.051,-4.2193;2.7696,-7.6537,-5.3094;.8302,-6.1216,-1.7277;.1667,-7.216,-4.3578;2.0572,-8.5032,-2.7008;3.5583,-6.1749,-2.867;4.762,-4.3738,-4.7186;2.4465,-4.0646,-1.3997;3.5805,-10.5274,-2.2136;1.0959,-10.3706,-.6427;1.9708,.2408,-4.5004;5.1554,-4.5916,-2.0306;7.2227,-3.2762,-.5123;3.5919,-4.2066,-3.3906;6.7541,-6.4441,-.6721;2.6141,-9.442,-.7401;2.1259,-7.8172,-.0008;1.2642,-6.7731,-1.1036;4.2262,-2.4367,-2.654;3.6137,-10.1958,.5307;6.2393,-3.2191,-3.7568;6.2941,-.7334,-1.1518;1.227,-1.5734,-2.32;6.2347,-7.0195,-3.3757;.7365,-2.2036,-2.9338;5.1259,-1.2641,-4.2142;4.606,-8.138,-1.2248;3.3887,-9.9665,-2.9953;4.4823,-.6339,-4.6094;3.1516,-4.3378,-6.1184;6.7951,-2.5989,-3.2305;4.5019,-2.6886,-.0383;2.4582,-4.0315,-6.7378;3.8777,-5.8956,.0201;3.2893,.0995,-2.008;5.3099,-6.5423,-1.6803;5.9243,-2.4424,-1.3878;2.8161,-.8748,-3.4144;.7478,-3.5448,-5.5536;1.8791,-7.084,-3.8767;1.9891,-3.1909,-1.4886;3.1846,-6.6599,.0159;3.3861,-5.1294,-.4038;3.7363,-3.1375,-.5079;1.4046,-5.2769,-1.6243;5.5466,-6.9469,-4.0731;/R:/0/N:20,41,40,44,42,18,13,14,21,24,35,36,17,26,28,19,31,6,8,27,33,15,39,12,11,9,16,5,1,10,23;43,37,2,3,4;7;38/E:(8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23);(3,4,5);;/CRV:6.7,8.1,9.1,10.1,13.1,14.1,16.1,17.1,18.1,19.1,22.1,23.1,25.1,30.3,31.3;3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52154569</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00571781</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">0.00151738</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">0.00571781</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151738</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06651268</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">0.01024396</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="O"
                                 id="a1"
                                 x3="2.515842"
                                 y3="-2.738139"
                                 z3="-4.288616"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.170478"
                                 y3="-3.158179"
                                 z3="-4.029459"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.286664"
                                 y3="-4.774959"
                                 z3="-6.329311"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.487696"
                                 y3="-2.070139"
                                 z3="-6.528604"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.948505"
                                 y3="-5.059007"
                                 z3="-4.212061"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.764533"
                                 y3="-7.66001"
                                 z3="-5.308851"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.827956"
                                 y3="-6.119429"
                                 z3="-1.721484"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.160051"
                                 y3="-7.21907"
                                 z3="-4.354539"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.057629"
                                 y3="-8.503915"
                                 z3="-2.699359"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.555441"
                                 y3="-6.174479"
                                 z3="-2.867887"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.757924"
                                 y3="-4.382732"
                                 z3="-4.72935"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.449375"
                                 y3="-4.062202"
                                 z3="-1.39386"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.58178"
                                 y3="-10.527023"
                                 z3="-2.214476"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.097993"
                                 y3="-10.36379"
                                 z3="-0.638686"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.976563"
                                 y3="0.23335"
                                 z3="-4.510085"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.146334"
                                 y3="-4.594299"
                                 z3="-2.026237"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.212296"
                                 y3="-3.275029"
                                 z3="-0.483918"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.591487"
                                 y3="-4.207229"
                                 z3="-3.398055"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.764353"
                                 y3="-6.458843"
                                 z3="-0.685829"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.618119"
                                 y3="-9.438098"
                                 z3="-0.737785"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.132416"
                                 y3="-7.81252"
                                 z3="0.00105"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.273835"
                                 y3="-6.766257"
                                 z3="-1.100787"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.224275"
                                 y3="-2.440715"
                                 z3="-2.657456"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.617757"
                                 y3="-10.192317"
                                 z3="0.533628"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.248615"
                                 y3="-3.234362"
                                 z3="-3.744351"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.280111"
                                 y3="-0.738211"
                                 z3="-1.144794"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.237066"
                                 y3="-1.581353"
                                 z3="-2.322614"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.211814"
                                 y3="-7.00555"
                                 z3="-3.388401"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.740708"
                                 y3="-2.210569"
                                 z3="-2.934952"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.135463"
                                 y3="-1.272504"
                                 z3="-4.220628"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.603631"
                                 y3="-8.137011"
                                 z3="-1.224124"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.396481"
                                 y3="-9.954891"
                                 z3="-2.990123"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.494408"
                                 y3="-0.635259"
                                 z3="-4.607034"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.161489"
                                 y3="-4.307638"
                                 z3="-6.120449"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.80835"
                                 y3="-2.622856"
                                 z3="-3.213179"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.4877"
                                 y3="-2.697964"
                                 z3="-0.048343"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.451016"
                                 y3="-4.029071"
                                 z3="-6.733306"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.891394"
                                 y3="-5.896054"
                                 z3="0.019284"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.283629"
                                 y3="0.099864"
                                 z3="-2.015896"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.30797"
                                 y3="-6.541249"
                                 z3="-1.679498"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.922405"
                                 y3="-2.450029"
                                 z3="-1.379216"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.821501"
                                 y3="-0.880908"
                                 z3="-3.422084"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.750789"
                                 y3="-3.545573"
                                 z3="-5.553053"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.873413"
                                 y3="-7.084959"
                                 z3="-3.878395"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.974102"
                                 y3="-3.20032"
                                 z3="-1.504458"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.198939"
                                 y3="-6.660272"
                                 z3="0.021034"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.398356"
                                 y3="-5.129056"
                                 z3="-0.400561"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.717904"
                                 y3="-3.133522"
                                 z3="-0.529386"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.399127"
                                 y3="-5.273747"
                                 z3="-1.624415"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.526649"
                                 y3="-6.880402"
                                 z3="-4.081692"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH8Mo6O25.HMoO4.H2O.HO/c7-1(8,9,10)26-3(15,16)27-6(25,29-5(21,22,23,24)31(3)6)28-4(17,18,19,20)30(6)2(11,12,13)14;2-1(3,4)5;;/h7,11-12,17-18,21H,22H2;2H;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5158,-2.7381,-4.2886;-.1705,-3.1582,-4.0295;-.2867,-4.775,-6.3293;.4877,-2.0701,-6.5286;1.9485,-5.059,-4.2121;2.7645,-7.66,-5.3089;.828,-6.1194,-1.7215;.1601,-7.2191,-4.3545;2.0576,-8.5039,-2.6994;3.5554,-6.1745,-2.8679;4.7579,-4.3827,-4.7294;2.4494,-4.0622,-1.3939;3.5818,-10.527,-2.2145;1.098,-10.3638,-.6387;1.9766,.2334,-4.5101;5.1463,-4.5943,-2.0262;7.2123,-3.275,-.4839;3.5915,-4.2072,-3.3981;6.7644,-6.4588,-.6858;2.6181,-9.4381,-.7378;2.1324,-7.8125,.001;1.2738,-6.7663,-1.1008;4.2243,-2.4407,-2.6575;3.6178,-10.1923,.5336;6.2486,-3.2344,-3.7444;6.2801,-.7382,-1.1448;1.2371,-1.5814,-2.3226;6.2118,-7.0056,-3.3884;.7407,-2.2106,-2.935;5.1355,-1.2725,-4.2206;4.6036,-8.137,-1.2241;3.3965,-9.9549,-2.9901;4.4944,-.6353,-4.607;3.1615,-4.3076,-6.1204;6.8083,-2.6229,-3.2132;4.4877,-2.698,-.0483;2.451,-4.0291,-6.7333;3.8914,-5.8961,.0193;3.2836,.0999,-2.0159;5.308,-6.5412,-1.6795;5.9224,-2.45,-1.3792;2.8215,-.8809,-3.4221;.7508,-3.5456,-5.5531;1.8734,-7.085,-3.8784;1.9741,-3.2003,-1.5045;3.1989,-6.6603,.021;3.3984,-5.1291,-.4006;3.7179,-3.1335,-.5294;1.3991,-5.2737,-1.6244;5.5266,-6.8804,-4.0817;/R:/0/N:20,41,44,42,40,18,13,14,21,24,35,36,17,26,6,8,27,33,15,39,28,38,19,31,11,9,5,1,16,23,10;43,37,2,3,4;7;12/E:(8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24);(3,4,5);;/CRV:8.1,9.1,10.1,13.1,14.1,15.1,16.1,19.1,20.1,22.3,23.1,24.1,25.1,30.3,31.3;3.1,4.1,5.1;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52177799</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00547296</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">0.00130734</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">0.00547296</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130734</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03886533</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">0.00599227</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="O"
                                 id="a1"
                                 x3="2.518188"
                                 y3="-2.739911"
                                 z3="-4.297125"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.165334"
                                 y3="-3.162038"
                                 z3="-4.024186"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.286785"
                                 y3="-4.775497"
                                 z3="-6.327638"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.475603"
                                 y3="-2.067465"
                                 z3="-6.523407"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.94604"
                                 y3="-5.062256"
                                 z3="-4.209251"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.761846"
                                 y3="-7.664108"
                                 z3="-5.310184"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.830204"
                                 y3="-6.117018"
                                 z3="-1.719137"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.157685"
                                 y3="-7.220637"
                                 z3="-4.351695"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.058701"
                                 y3="-8.502065"
                                 z3="-2.697404"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.55514"
                                 y3="-6.173242"
                                 z3="-2.870079"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.755595"
                                 y3="-4.388084"
                                 z3="-4.735474"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.448782"
                                 y3="-4.057712"
                                 z3="-1.392868"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.583338"
                                 y3="-10.526756"
                                 z3="-2.214655"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.099172"
                                 y3="-10.360979"
                                 z3="-0.63664"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.981611"
                                 y3="0.228049"
                                 z3="-4.518654"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.143921"
                                 y3="-4.594285"
                                 z3="-2.02402"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.207442"
                                 y3="-3.27176"
                                 z3="-0.466897"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.591778"
                                 y3="-4.207177"
                                 z3="-3.402565"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.76916"
                                 y3="-6.464528"
                                 z3="-0.695257"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.61945"
                                 y3="-9.435425"
                                 z3="-0.734969"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.13528"
                                 y3="-7.809502"
                                 z3="0.002303"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.279617"
                                 y3="-6.762683"
                                 z3="-1.100044"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.224307"
                                 y3="-2.442506"
                                 z3="-2.660148"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.617773"
                                 y3="-10.189095"
                                 z3="0.538078"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.254846"
                                 y3="-3.249182"
                                 z3="-3.734883"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.274039"
                                 y3="-0.740333"
                                 z3="-1.147984"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.24213"
                                 y3="-1.584721"
                                 z3="-2.32661"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.200733"
                                 y3="-6.998438"
                                 z3="-3.394511"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.742259"
                                 y3="-2.213961"
                                 z3="-2.937375"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.141015"
                                 y3="-1.27651"
                                 z3="-4.216865"/>
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                                 id="a31"
                                 x3="4.60063"
                                 y3="-8.135368"
                                 z3="-1.223738"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.404642"
                                 y3="-9.946083"
                                 z3="-2.98564"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.502689"
                                 y3="-0.635972"
                                 z3="-4.601648"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.163971"
                                 y3="-4.29179"
                                 z3="-6.124167"/>
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                                 id="a35"
                                 x3="6.814975"
                                 y3="-2.637922"
                                 z3="-3.204474"/>
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                                 id="a36"
                                 x3="4.482618"
                                 y3="-2.703222"
                                 z3="-0.049883"/>
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                                 id="a37"
                                 x3="2.443891"
                                 y3="-4.026938"
                                 z3="-6.732303"/>
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                                 id="a38"
                                 x3="3.895568"
                                 y3="-5.895631"
                                 z3="0.015802"/>
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                                 id="a39"
                                 x3="3.278386"
                                 y3="0.101815"
                                 z3="-2.019448"/>
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                                 id="a40"
                                 x3="5.306311"
                                 y3="-6.539653"
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                                 id="a41"
                                 x3="5.921955"
                                 y3="-2.454231"
                                 z3="-1.375165"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.82455"
                                 y3="-0.882882"
                                 z3="-3.425617"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.750787"
                                 y3="-3.544959"
                                 z3="-5.553335"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.87206"
                                 y3="-7.085657"
                                 z3="-3.880535"/>
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                                 id="a45"
                                 x3="1.962506"
                                 y3="-3.203134"
                                 z3="-1.516684"/>
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                                 id="a46"
                                 x3="3.204075"
                                 y3="-6.661438"
                                 z3="0.022621"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.39944"
                                 y3="-5.128666"
                                 z3="-0.401396"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.716828"
                                 y3="-3.150439"
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                           <atom elementType="H"
                                 id="a49"
                                 x3="1.400013"
                                 y3="-5.274965"
                                 z3="-1.622694"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.518618"
                                 y3="-6.841536"
                                 z3="-4.0845"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH8Mo6O25.HMoO4.H2O.HO/c7-1(8,9,10)26-3(15,16)27-6(25,29-5(21,22,23,24)31(3)6)28-4(17,18,19,20)30(6)2(11,12,13)14;2-1(3,4)5;;/h7,11-12,17-18,21H,22H2;2H;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nOO1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5182,-2.7399,-4.2971;-.1653,-3.162,-4.0242;-.2868,-4.7755,-6.3276;.4756,-2.0675,-6.5234;1.946,-5.0623,-4.2093;2.7618,-7.6641,-5.3102;.8302,-6.117,-1.7191;.1577,-7.2206,-4.3517;2.0587,-8.5021,-2.6974;3.5551,-6.1732,-2.8701;4.7556,-4.3881,-4.7355;2.4488,-4.0577,-1.3929;3.5833,-10.5268,-2.2147;1.0992,-10.361,-.6366;1.9816,.228,-4.5187;5.1439,-4.5943,-2.024;7.2074,-3.2718,-.4669;3.5918,-4.2072,-3.4026;6.7692,-6.4645,-.6953;2.6195,-9.4354,-.735;2.1353,-7.8095,.0023;1.2796,-6.7627,-1.1;4.2243,-2.4425,-2.6601;3.6178,-10.1891,.5381;6.2548,-3.2492,-3.7349;6.274,-.7403,-1.148;1.2421,-1.5847,-2.3266;6.2007,-6.9984,-3.3945;.7423,-2.214,-2.9374;5.141,-1.2765,-4.2169;4.6006,-8.1354,-1.2237;3.4046,-9.9461,-2.9856;4.5027,-.636,-4.6016;3.164,-4.2918,-6.1242;6.815,-2.6379,-3.2045;4.4826,-2.7032,-.0499;2.4439,-4.0269,-6.7323;3.8956,-5.8956,.0158;3.2784,.1018,-2.0194;5.3063,-6.5397,-1.6808;5.922,-2.4542,-1.3752;2.8245,-.8829,-3.4256;.7508,-3.545,-5.5533;1.8721,-7.0857,-3.8805;1.9625,-3.2031,-1.5167;3.2041,-6.6614,.0226;3.3994,-5.1287,-.4014;3.7168,-3.1504,-.5289;1.4,-5.275,-1.6227;5.5186,-6.8415,-4.0845;/R:/0/N:20,41,44,42,40,18,13,14,21,24,35,36,17,26,6,8,27,33,15,39,28,38,19,31,11,9,5,1,16,23,10;43,37,2,3,4;7;12/E:(8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24);(3,4,5);;/CRV:8.1,9.1,10.1,13.1,14.1,15.1,16.1,19.1,20.1,22.3,23.1,24.1,25.1,30.3,31.3;3.1,4.1,5.1;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52195906</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00603459</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">0.00127274</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">0.00603459</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127274</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02777319</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">0.00578359</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="O"
                                 id="a1"
                                 x3="2.520861"
                                 y3="-2.742143"
                                 z3="-4.30309"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.157939"
                                 y3="-3.170786"
                                 z3="-4.012283"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.288599"
                                 y3="-4.774972"
                                 z3="-6.322499"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.461389"
                                 y3="-2.064409"
                                 z3="-6.513429"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.945921"
                                 y3="-5.065022"
                                 z3="-4.207091"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.762304"
                                 y3="-7.667905"
                                 z3="-5.310937"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.831283"
                                 y3="-6.116229"
                                 z3="-1.722901"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.157487"
                                 y3="-7.221844"
                                 z3="-4.353483"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.058202"
                                 y3="-8.500202"
                                 z3="-2.696082"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.555845"
                                 y3="-6.172076"
                                 z3="-2.870757"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.754741"
                                 y3="-4.394105"
                                 z3="-4.742091"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.443899"
                                 y3="-4.057692"
                                 z3="-1.392721"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.585142"
                                 y3="-10.524987"
                                 z3="-2.217628"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.09996"
                                 y3="-10.363225"
                                 z3="-0.63708"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.986042"
                                 y3="0.220452"
                                 z3="-4.524819"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.142283"
                                 y3="-4.59351"
                                 z3="-2.021863"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.204032"
                                 y3="-3.273621"
                                 z3="-0.45449"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.593906"
                                 y3="-4.208146"
                                 z3="-3.407376"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.768538"
                                 y3="-6.462565"
                                 z3="-0.694531"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.620027"
                                 y3="-9.436855"
                                 z3="-0.733032"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.138561"
                                 y3="-7.812364"
                                 z3="0.005273"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.281508"
                                 y3="-6.76041"
                                 z3="-1.103881"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.226232"
                                 y3="-2.443898"
                                 z3="-2.662909"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.617972"
                                 y3="-10.192779"
                                 z3="0.539117"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.258081"
                                 y3="-3.264513"
                                 z3="-3.731989"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.282888"
                                 y3="-0.74449"
                                 z3="-1.159156"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.248165"
                                 y3="-1.588264"
                                 z3="-2.324503"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.201721"
                                 y3="-6.98951"
                                 z3="-3.391899"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.746666"
                                 y3="-2.218582"
                                 z3="-2.933412"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.145503"
                                 y3="-1.278811"
                                 z3="-4.207071"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.597891"
                                 y3="-8.134419"
                                 z3="-1.223961"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.406001"
                                 y3="-9.938608"
                                 z3="-2.984333"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.51015"
                                 y3="-0.635659"
                                 z3="-4.59189"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.163816"
                                 y3="-4.282935"
                                 z3="-6.131121"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.818857"
                                 y3="-2.652926"
                                 z3="-3.202681"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.479177"
                                 y3="-2.691865"
                                 z3="-0.05516"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.432993"
                                 y3="-4.027143"
                                 z3="-6.730419"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.891198"
                                 y3="-5.893805"
                                 z3="0.011906"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.27459"
                                 y3="0.104571"
                                 z3="-2.019024"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.304309"
                                 y3="-6.5378"
                                 z3="-1.678393"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.926586"
                                 y3="-2.458753"
                                 z3="-1.376355"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.827577"
                                 y3="-0.884123"
                                 z3="-3.424395"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.749587"
                                 y3="-3.544387"
                                 z3="-5.548979"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.871638"
                                 y3="-7.086337"
                                 z3="-3.883119"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.952852"
                                 y3="-3.207499"
                                 z3="-1.528405"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.205475"
                                 y3="-6.664876"
                                 z3="0.024528"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.3878"
                                 y3="-5.131927"
                                 z3="-0.407067"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.708207"
                                 y3="-3.127766"
                                 z3="-0.537659"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.402466"
                                 y3="-5.275015"
                                 z3="-1.625516"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.524256"
                                 y3="-6.813763"
                                 z3="-4.081994"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH9Mo7O29.H2O.HO/c8-1(9,10,11)31-4(20,21)32-7(30,33-5(22,23,24,25)36(4)7)34(2(12,13,14)15)6(26,27,28,29)35(7)3(16,17,18)19;;/h8,12-13,16,22,26-27H,23H2;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nO3O1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5209,-2.7421,-4.3031;-.1579,-3.1708,-4.0123;-.2886,-4.775,-6.3225;.4614,-2.0644,-6.5134;1.9459,-5.065,-4.2071;2.7623,-7.6679,-5.3109;.8313,-6.1162,-1.7229;.1575,-7.2218,-4.3535;2.0582,-8.5002,-2.6961;3.5558,-6.1721,-2.8708;4.7547,-4.3941,-4.7421;2.4439,-4.0577,-1.3927;3.5851,-10.525,-2.2176;1.1,-10.3632,-.6371;1.986,.2205,-4.5248;5.1423,-4.5935,-2.0219;7.204,-3.2736,-.4545;3.5939,-4.2081,-3.4074;6.7685,-6.4626,-.6945;2.62,-9.4369,-.733;2.1386,-7.8124,.0053;1.2815,-6.7604,-1.1039;4.2262,-2.4439,-2.6629;3.618,-10.1928,.5391;6.2581,-3.2645,-3.732;6.2829,-.7445,-1.1592;1.2482,-1.5883,-2.3245;6.2017,-6.9895,-3.3919;.7467,-2.2186,-2.9334;5.1455,-1.2788,-4.2071;4.5979,-8.1344,-1.224;3.406,-9.9386,-2.9843;4.5102,-.6357,-4.5919;3.1638,-4.2829,-6.1311;6.8189,-2.6529,-3.2027;4.4792,-2.6919,-.0552;2.433,-4.0271,-6.7304;3.8912,-5.8938,.0119;3.2746,.1046,-2.019;5.3043,-6.5378,-1.6784;5.9266,-2.4588,-1.3764;2.8276,-.8841,-3.4244;.7496,-3.5444,-5.549;1.8716,-7.0863,-3.8831;1.9529,-3.2075,-1.5284;3.2055,-6.6649,.0245;3.3878,-5.1319,-.4071;3.7082,-3.1278,-.5377;1.4025,-5.275,-1.6255;5.5243,-6.8138,-4.082;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,11,9,5,16,23,1,10;7;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,30.1,34.3,35.3,36.3;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52203409</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00549413</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">0.00133871</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">0.00549413</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133871</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03000466</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">0.00434655</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="2.522438"
                                 y3="-2.74451"
                                 z3="-4.305801"/>
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                                 x3="-0.154966"
                                 y3="-3.173511"
                                 z3="-4.01001"/>
                           <atom elementType="O"
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                                 x3="-0.286869"
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                                 x3="0.452228"
                                 y3="-2.065095"
                                 z3="-6.515594"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.942257"
                                 y3="-5.064919"
                                 z3="-4.20492"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.75918"
                                 y3="-7.669042"
                                 z3="-5.314963"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.832061"
                                 y3="-6.119896"
                                 z3="-1.721602"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.157241"
                                 y3="-7.221348"
                                 z3="-4.349872"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.058609"
                                 y3="-8.496869"
                                 z3="-2.69407"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.557069"
                                 y3="-6.172383"
                                 z3="-2.872454"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.754168"
                                 y3="-4.399955"
                                 z3="-4.74432"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.440888"
                                 y3="-4.056111"
                                 z3="-1.393382"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.585316"
                                 y3="-10.523096"
                                 z3="-2.21757"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.101316"
                                 y3="-10.36254"
                                 z3="-0.635617"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.98734"
                                 y3="0.213487"
                                 z3="-4.528446"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.142656"
                                 y3="-4.592096"
                                 z3="-2.020606"/>
                           <atom elementType="O"
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                                 x3="7.197248"
                                 y3="-3.277775"
                                 z3="-0.444714"/>
                           <atom elementType="Mo"
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                                 x3="3.593806"
                                 y3="-4.209439"
                                 z3="-3.409624"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.769987"
                                 y3="-6.463389"
                                 z3="-0.700423"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.621424"
                                 y3="-9.435929"
                                 z3="-0.729602"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.141813"
                                 y3="-7.811826"
                                 z3="0.008047"/>
                           <atom elementType="H"
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                                 x3="1.280531"
                                 y3="-6.764947"
                                 z3="-1.103421"/>
                           <atom elementType="O"
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                                 x3="4.228667"
                                 y3="-2.44461"
                                 z3="-2.667501"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.618532"
                                 y3="-10.194506"
                                 z3="0.541327"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.263326"
                                 y3="-3.275283"
                                 z3="-3.728661"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.290713"
                                 y3="-0.749192"
                                 z3="-1.169013"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.251129"
                                 y3="-1.5898"
                                 z3="-2.322466"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.203324"
                                 y3="-6.985254"
                                 z3="-3.394426"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.750629"
                                 y3="-2.220915"
                                 z3="-2.931278"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.145139"
                                 y3="-1.280603"
                                 z3="-4.195921"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.59709"
                                 y3="-8.134352"
                                 z3="-1.225084"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.400953"
                                 y3="-9.937012"
                                 z3="-2.98329"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.513587"
                                 y3="-0.635498"
                                 z3="-4.583997"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.167199"
                                 y3="-4.276296"
                                 z3="-6.135275"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.821229"
                                 y3="-2.660853"
                                 z3="-3.199549"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.471887"
                                 y3="-2.683715"
                                 z3="-0.059042"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.428813"
                                 y3="-4.029273"
                                 z3="-6.728693"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.887909"
                                 y3="-5.89023"
                                 z3="0.007654"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.273863"
                                 y3="0.108815"
                                 z3="-2.016723"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.303491"
                                 y3="-6.537351"
                                 z3="-1.680362"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.927029"
                                 y3="-2.46318"
                                 z3="-1.376791"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.829537"
                                 y3="-0.882608"
                                 z3="-3.420461"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.748589"
                                 y3="-3.543234"
                                 z3="-5.54906"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.872709"
                                 y3="-7.086615"
                                 z3="-3.884817"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.951658"
                                 y3="-3.205744"
                                 z3="-1.5328"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.206012"
                                 y3="-6.665408"
                                 z3="0.024067"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.380796"
                                 y3="-5.13054"
                                 z3="-0.412232"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.703727"
                                 y3="-3.123541"
                                 z3="-0.541567"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.404625"
                                 y3="-5.279239"
                                 z3="-1.625971"/>
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                                 id="a50"
                                 x3="5.530145"
                                 y3="-6.783759"
                                 z3="-4.081639"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH9Mo7O29.H2O.HO/c8-1(9,10,11)31-4(20,21)32-7(30,33-5(22,23,24,25)36(4)7)34(2(12,13,14)15)6(26,27,28,29)35(7)3(16,17,18)19;;/h8,12-13,16,22,26-27H,23H2;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nO3O1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5224,-2.7445,-4.3058;-.155,-3.1735,-4.01;-.2869,-4.7775,-6.3201;.4522,-2.0651,-6.5156;1.9423,-5.0649,-4.2049;2.7592,-7.669,-5.315;.8321,-6.1199,-1.7216;.1572,-7.2213,-4.3499;2.0586,-8.4969,-2.6941;3.5571,-6.1724,-2.8725;4.7542,-4.4,-4.7443;2.4409,-4.0561,-1.3934;3.5853,-10.5231,-2.2176;1.1013,-10.3625,-.6356;1.9873,.2135,-4.5284;5.1427,-4.5921,-2.0206;7.1972,-3.2778,-.4447;3.5938,-4.2094,-3.4096;6.77,-6.4634,-.7004;2.6214,-9.4359,-.7296;2.1418,-7.8118,.008;1.2805,-6.7649,-1.1034;4.2287,-2.4446,-2.6675;3.6185,-10.1945,.5413;6.2633,-3.2753,-3.7287;6.2907,-.7492,-1.169;1.2511,-1.5898,-2.3225;6.2033,-6.9853,-3.3944;.7506,-2.2209,-2.9313;5.1451,-1.2806,-4.1959;4.5971,-8.1344,-1.2251;3.401,-9.937,-2.9833;4.5136,-.6355,-4.584;3.1672,-4.2763,-6.1353;6.8212,-2.6609,-3.1995;4.4719,-2.6837,-.059;2.4288,-4.0293,-6.7287;3.8879,-5.8902,.0077;3.2739,.1088,-2.0167;5.3035,-6.5374,-1.6804;5.927,-2.4632,-1.3768;2.8295,-.8826,-3.4205;.7486,-3.5432,-5.5491;1.8727,-7.0866,-3.8848;1.9517,-3.2057,-1.5328;3.206,-6.6654,.0241;3.3808,-5.1305,-.4122;3.7037,-3.1235,-.5416;1.4046,-5.2792,-1.626;5.5301,-6.7838,-4.0816;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,11,9,5,16,23,1,10;7;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,30.1,34.3,35.3,36.3;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52217149</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00446007</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">0.00113900</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">0.00446007</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113900</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04921533</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">0.00673364</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="O"
                                 id="a1"
                                 x3="2.522084"
                                 y3="-2.748382"
                                 z3="-4.307092"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.155006"
                                 y3="-3.173034"
                                 z3="-4.010676"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.28448"
                                 y3="-4.780971"
                                 z3="-6.318882"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.445079"
                                 y3="-2.065958"
                                 z3="-6.520616"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.93718"
                                 y3="-5.064031"
                                 z3="-4.201873"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.751874"
                                 y3="-7.669792"
                                 z3="-5.318481"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.82955"
                                 y3="-6.124953"
                                 z3="-1.71538"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.155155"
                                 y3="-7.221025"
                                 z3="-4.343943"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.058886"
                                 y3="-8.494468"
                                 z3="-2.692826"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.556618"
                                 y3="-6.173637"
                                 z3="-2.87201"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.753295"
                                 y3="-4.411266"
                                 z3="-4.743202"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.435165"
                                 y3="-4.050564"
                                 z3="-1.393456"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.590931"
                                 y3="-10.52022"
                                 z3="-2.221368"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.105422"
                                 y3="-10.370928"
                                 z3="-0.643048"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.991468"
                                 y3="0.205493"
                                 z3="-4.533501"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.142246"
                                 y3="-4.58858"
                                 z3="-2.019003"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.193585"
                                 y3="-3.285171"
                                 z3="-0.44341"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.591571"
                                 y3="-4.212373"
                                 z3="-3.410311"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.766996"
                                 y3="-6.46027"
                                 z3="-0.698302"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.624424"
                                 y3="-9.442114"
                                 z3="-0.728825"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.1416"
                                 y3="-7.821489"
                                 z3="0.013401"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.275809"
                                 y3="-6.771744"
                                 z3="-1.098009"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.233147"
                                 y3="-2.44463"
                                 z3="-2.678492"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.620356"
                                 y3="-10.206443"
                                 z3="0.538537"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.269313"
                                 y3="-3.289756"
                                 z3="-3.729311"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.306514"
                                 y3="-0.754557"
                                 z3="-1.186901"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.253981"
                                 y3="-1.589528"
                                 z3="-2.320784"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.20709"
                                 y3="-6.977479"
                                 z3="-3.388876"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.755304"
                                 y3="-2.221382"
                                 z3="-2.930002"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.142419"
                                 y3="-1.281969"
                                 z3="-4.187971"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.598375"
                                 y3="-8.135812"
                                 z3="-1.221642"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.398027"
                                 y3="-9.935998"
                                 z3="-2.98637"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.515356"
                                 y3="-0.635243"
                                 z3="-4.581307"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.171397"
                                 y3="-4.262268"
                                 z3="-6.134592"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.821719"
                                 y3="-2.667933"
                                 z3="-3.202773"/>
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                                 id="a36"
                                 x3="4.469934"
                                 y3="-2.669044"
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                                 id="a37"
                                 x3="2.426994"
                                 y3="-4.030997"
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                           <atom elementType="O"
                                 id="a38"
                                 x3="3.876029"
                                 y3="-5.889514"
                                 z3="0.008403"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.276023"
                                 y3="0.116414"
                                 z3="-2.015726"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.299309"
                                 y3="-6.535497"
                                 z3="-1.676059"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.930666"
                                 y3="-2.467687"
                                 z3="-1.382604"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.833229"
                                 y3="-0.880016"
                                 z3="-3.415446"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.746315"
                                 y3="-3.541082"
                                 z3="-5.550244"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.872388"
                                 y3="-7.087557"
                                 z3="-3.883994"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.95314"
                                 y3="-3.196658"
                                 z3="-1.53512"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.200073"
                                 y3="-6.670161"
                                 z3="0.026824"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.365308"
                                 y3="-5.132523"
                                 z3="-0.412709"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.704638"
                                 y3="-3.116678"
                                 z3="-0.543568"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.403158"
                                 y3="-5.28448"
                                 z3="-1.622633"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.548392"
                                 y3="-6.734543"
                                 z3="-4.076652"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH9Mo7O29.H2O.HO/c8-1(9,10,11)31-4(20,21)32-7(30,33-5(22,23,24,25)36(4)7)34(2(12,13,14)15)6(26,27,28,29)35(7)3(16,17,18)19;;/h8,12-13,16,22,26-27H,23H2;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nO3O1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5221,-2.7484,-4.3071;-.155,-3.173,-4.0107;-.2845,-4.781,-6.3189;.4451,-2.066,-6.5206;1.9372,-5.064,-4.2019;2.7519,-7.6698,-5.3185;.8296,-6.125,-1.7154;.1552,-7.221,-4.3439;2.0589,-8.4945,-2.6928;3.5566,-6.1736,-2.872;4.7533,-4.4113,-4.7432;2.4352,-4.0506,-1.3935;3.5909,-10.5202,-2.2214;1.1054,-10.3709,-.643;1.9915,.2055,-4.5335;5.1422,-4.5886,-2.019;7.1936,-3.2852,-.4434;3.5916,-4.2124,-3.4103;6.767,-6.4603,-.6983;2.6244,-9.4421,-.7288;2.1416,-7.8215,.0134;1.2758,-6.7717,-1.098;4.2331,-2.4446,-2.6785;3.6204,-10.2064,.5385;6.2693,-3.2898,-3.7293;6.3065,-.7546,-1.1869;1.254,-1.5895,-2.3208;6.2071,-6.9775,-3.3889;.7553,-2.2214,-2.93;5.1424,-1.282,-4.188;4.5984,-8.1358,-1.2216;3.398,-9.936,-2.9864;4.5154,-.6352,-4.5813;3.1714,-4.2623,-6.1346;6.8217,-2.6679,-3.2028;4.4699,-2.669,-.065;2.427,-4.031,-6.7268;3.876,-5.8895,.0084;3.276,.1164,-2.0157;5.2993,-6.5355,-1.6761;5.9307,-2.4677,-1.3826;2.8332,-.88,-3.4154;.7463,-3.5411,-5.5502;1.8724,-7.0876,-3.884;1.9531,-3.1967,-1.5351;3.2001,-6.6702,.0268;3.3653,-5.1325,-.4127;3.7046,-3.1167,-.5436;1.4032,-5.2845,-1.6226;5.5484,-6.7345,-4.0767;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,11,9,5,16,23,1,10;7;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,30.1,34.3,35.3,36.3;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52235880</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00395548</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">0.00086397</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">0.00395548</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086397</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05360434</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">0.00574471</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="O"
                                 id="a1"
                                 x3="2.521037"
                                 y3="-2.751609"
                                 z3="-4.308198"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.153874"
                                 y3="-3.168884"
                                 z3="-4.013133"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.283457"
                                 y3="-4.781372"
                                 z3="-6.319357"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.444021"
                                 y3="-2.065559"
                                 z3="-6.524385"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.933835"
                                 y3="-5.064694"
                                 z3="-4.19865"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.746251"
                                 y3="-7.669209"
                                 z3="-5.322069"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.825716"
                                 y3="-6.130463"
                                 z3="-1.707316"/>
                           <atom elementType="O"
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                                 x3="0.152952"
                                 y3="-7.221834"
                                 z3="-4.340392"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.059994"
                                 y3="-8.494762"
                                 z3="-2.693924"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.555151"
                                 y3="-6.175625"
                                 z3="-2.871512"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.752126"
                                 y3="-4.421895"
                                 z3="-4.742221"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.434456"
                                 y3="-4.048105"
                                 z3="-1.392094"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.594929"
                                 y3="-10.520009"
                                 z3="-2.219076"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.106935"
                                 y3="-10.371835"
                                 z3="-0.647928"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.991248"
                                 y3="0.200146"
                                 z3="-4.532855"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.140226"
                                 y3="-4.587159"
                                 z3="-2.018089"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.188876"
                                 y3="-3.291781"
                                 z3="-0.440403"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.588687"
                                 y3="-4.215145"
                                 z3="-3.410473"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.767187"
                                 y3="-6.462218"
                                 z3="-0.699923"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.626668"
                                 y3="-9.443933"
                                 z3="-0.728139"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.14104"
                                 y3="-7.823925"
                                 z3="0.015234"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.273518"
                                 y3="-6.778356"
                                 z3="-1.092148"/>
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                                 id="a23"
                                 x3="4.235357"
                                 y3="-2.445278"
                                 z3="-2.687906"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.619997"
                                 y3="-10.210316"
                                 z3="0.539521"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.275231"
                                 y3="-3.300883"
                                 z3="-3.72814"/>
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                                 id="a26"
                                 x3="6.313745"
                                 y3="-0.760125"
                                 z3="-1.19472"/>
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                                 id="a27"
                                 x3="1.257066"
                                 y3="-1.592839"
                                 z3="-2.318602"/>
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                                 id="a28"
                                 x3="6.204159"
                                 y3="-6.970548"
                                 z3="-3.38893"/>
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                                 id="a29"
                                 x3="0.75933"
                                 y3="-2.223038"
                                 z3="-2.930248"/>
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                                 id="a30"
                                 x3="5.13931"
                                 y3="-1.283539"
                                 z3="-4.190055"/>
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                                 id="a31"
                                 x3="4.60029"
                                 y3="-8.1372"
                                 z3="-1.217787"/>
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                                 id="a32"
                                 x3="3.396311"
                                 y3="-9.94029"
                                 z3="-2.986099"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.514506"
                                 y3="-0.634214"
                                 z3="-4.58303"/>
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                                 id="a34"
                                 x3="3.176533"
                                 y3="-4.248261"
                                 z3="-6.135377"/>
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                                 id="a35"
                                 x3="6.823994"
                                 y3="-2.675412"
                                 z3="-3.20221"/>
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                                 id="a36"
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                                 y3="-2.664267"
                                 z3="-0.071774"/>
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                                 y3="-4.032097"
                                 z3="-6.727572"/>
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                                 id="a38"
                                 x3="3.872628"
                                 y3="-5.888548"
                                 z3="0.009832"/>
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                                 id="a39"
                                 x3="3.277989"
                                 y3="0.121262"
                                 z3="-2.01493"/>
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                                 y3="-6.535044"
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                                 y3="-2.472739"
                                 z3="-1.384961"/>
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                                 x3="2.835974"
                                 y3="-0.879159"
                                 z3="-3.411441"/>
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                                 x3="0.746278"
                                 y3="-3.539295"
                                 z3="-5.552392"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.871567"
                                 y3="-7.088656"
                                 z3="-3.883971"/>
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                                 id="a45"
                                 x3="1.95636"
                                 y3="-3.192007"
                                 z3="-1.535232"/>
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                                 id="a46"
                                 x3="3.198343"
                                 y3="-6.670519"
                                 z3="0.028006"/>
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                                 id="a47"
                                 x3="3.363056"
                                 y3="-5.131349"
                                 z3="-0.411895"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.701437"
                                 y3="-3.115229"
                                 z3="-0.549517"/>
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                                 id="a49"
                                 x3="1.398509"
                                 y3="-5.289744"
                                 z3="-1.618433"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.561547"
                                 y3="-6.680939"
                                 z3="-4.074428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH9Mo7O29.H2O.HO/c8-1(9,10,11)31-4(20,21)32-7(30,33-5(22,23,24,25)36(4)7)34(2(12,13,14)15)6(26,27,28,29)35(7)3(16,17,18)19;;/h8,12-13,16,22,26-27H,23H2;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nO3O1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.521,-2.7516,-4.3082;-.1539,-3.1689,-4.0131;-.2835,-4.7814,-6.3194;.444,-2.0656,-6.5244;1.9338,-5.0647,-4.1986;2.7463,-7.6692,-5.3221;.8257,-6.1305,-1.7073;.153,-7.2218,-4.3404;2.06,-8.4948,-2.6939;3.5552,-6.1756,-2.8715;4.7521,-4.4219,-4.7422;2.4345,-4.0481,-1.3921;3.5949,-10.52,-2.2191;1.1069,-10.3718,-.6479;1.9912,.2001,-4.5329;5.1402,-4.5872,-2.0181;7.1889,-3.2918,-.4404;3.5887,-4.2151,-3.4105;6.7672,-6.4622,-.6999;2.6267,-9.4439,-.7281;2.141,-7.8239,.0152;1.2735,-6.7784,-1.0921;4.2354,-2.4453,-2.6879;3.62,-10.2103,.5395;6.2752,-3.3009,-3.7281;6.3137,-.7601,-1.1947;1.2571,-1.5928,-2.3186;6.2042,-6.9705,-3.3889;.7593,-2.223,-2.9302;5.1393,-1.2835,-4.1901;4.6003,-8.1372,-1.2178;3.3963,-9.9403,-2.9861;4.5145,-.6342,-4.583;3.1765,-4.2483,-6.1354;6.824,-2.6754,-3.2022;4.4658,-2.6643,-.0718;2.4275,-4.0321,-6.7276;3.8726,-5.8885,.0098;3.278,.1213,-2.0149;5.2965,-6.535,-1.6733;5.9313,-2.4727,-1.385;2.836,-.8792,-3.4114;.7463,-3.5393,-5.5524;1.8716,-7.0887,-3.884;1.9564,-3.192,-1.5352;3.1983,-6.6705,.028;3.3631,-5.1313,-.4119;3.7014,-3.1152,-.5495;1.3985,-5.2897,-1.6184;5.5615,-6.6809,-4.0744;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,11,9,5,16,23,1,10;7;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,30.1,34.3,35.3,36.3;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52250290</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00357355</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">0.00080271</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">0.00357355</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080271</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08008877</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">0.00850112</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="O"
                                 id="a1"
                                 x3="2.519926"
                                 y3="-2.75702"
                                 z3="-4.310383"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.152541"
                                 y3="-3.157225"
                                 z3="-4.014974"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.286275"
                                 y3="-4.778376"
                                 z3="-6.31688"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.447407"
                                 y3="-2.063423"
                                 z3="-6.528211"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.928961"
                                 y3="-5.066647"
                                 z3="-4.193737"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.740174"
                                 y3="-7.669314"
                                 z3="-5.324396"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.819184"
                                 y3="-6.13493"
                                 z3="-1.696282"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.149984"
                                 y3="-7.223992"
                                 z3="-4.336536"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.061339"
                                 y3="-8.497187"
                                 z3="-2.695469"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.55278"
                                 y3="-6.177502"
                                 z3="-2.870825"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.750522"
                                 y3="-4.438533"
                                 z3="-4.740336"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.433345"
                                 y3="-4.043987"
                                 z3="-1.392182"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.596539"
                                 y3="-10.522338"
                                 z3="-2.218963"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.108532"
                                 y3="-10.37473"
                                 z3="-0.653373"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.99122"
                                 y3="0.193012"
                                 z3="-4.533497"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.136704"
                                 y3="-4.584729"
                                 z3="-2.015371"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.181886"
                                 y3="-3.294899"
                                 z3="-0.433778"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.584796"
                                 y3="-4.218758"
                                 z3="-3.410115"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.766561"
                                 y3="-6.462681"
                                 z3="-0.699553"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.629803"
                                 y3="-9.44958"
                                 z3="-0.72812"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.14182"
                                 y3="-7.830361"
                                 z3="0.01809"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.271221"
                                 y3="-6.782831"
                                 z3="-1.08337"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.236515"
                                 y3="-2.44596"
                                 z3="-2.700139"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.621466"
                                 y3="-10.217643"
                                 z3="0.539288"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.284571"
                                 y3="-3.318784"
                                 z3="-3.723638"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.318483"
                                 y3="-0.764651"
                                 z3="-1.206512"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.263844"
                                 y3="-1.597341"
                                 z3="-2.316692"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.200844"
                                 y3="-6.95549"
                                 z3="-3.389188"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.764277"
                                 y3="-2.223151"
                                 z3="-2.932241"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.135807"
                                 y3="-1.28862"
                                 z3="-4.199353"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.604721"
                                 y3="-8.140349"
                                 z3="-1.216201"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.391823"
                                 y3="-9.947238"
                                 z3="-2.987927"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.51329"
                                 y3="-0.635297"
                                 z3="-4.589458"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.179736"
                                 y3="-4.231829"
                                 z3="-6.13229"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.828937"
                                 y3="-2.688327"
                                 z3="-3.199322"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.460135"
                                 y3="-2.658881"
                                 z3="-0.079573"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.427604"
                                 y3="-4.035413"
                                 z3="-6.72762"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.870325"
                                 y3="-5.891053"
                                 z3="0.011492"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.281633"
                                 y3="0.130156"
                                 z3="-2.018459"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.292891"
                                 y3="-6.534355"
                                 z3="-1.669348"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.929778"
                                 y3="-2.477357"
                                 z3="-1.386655"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.839966"
                                 y3="-0.87867"
                                 z3="-3.408214"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.745979"
                                 y3="-3.53563"
                                 z3="-5.553712"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.870045"
                                 y3="-7.090644"
                                 z3="-3.88311"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.958695"
                                 y3="-3.185972"
                                 z3="-1.539422"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.198139"
                                 y3="-6.674141"
                                 z3="0.029253"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.361712"
                                 y3="-5.133733"
                                 z3="-0.410561"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.697154"
                                 y3="-3.118112"
                                 z3="-0.553124"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.39023"
                                 y3="-5.293137"
                                 z3="-1.611515"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.58556"
                                 y3="-6.60085"
                                 z3="-4.070149"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH9Mo7O29.H2O.HO/c8-1(9,10,11)31-4(20,21)32-7(30,33-5(22,23,24,25)36(4)7)34(2(12,13,14)15)6(26,27,28,29)35(7)3(16,17,18)19;;/h8,12-13,16,22,26-27H,23H2;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nO3O1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5199,-2.757,-4.3104;-.1525,-3.1572,-4.015;-.2863,-4.7784,-6.3169;.4474,-2.0634,-6.5282;1.929,-5.0666,-4.1937;2.7402,-7.6693,-5.3244;.8192,-6.1349,-1.6963;.15,-7.224,-4.3365;2.0613,-8.4972,-2.6955;3.5528,-6.1775,-2.8708;4.7505,-4.4385,-4.7403;2.4333,-4.044,-1.3922;3.5965,-10.5223,-2.219;1.1085,-10.3747,-.6534;1.9912,.193,-4.5335;5.1367,-4.5847,-2.0154;7.1819,-3.2949,-.4338;3.5848,-4.2188,-3.4101;6.7666,-6.4627,-.6996;2.6298,-9.4496,-.7281;2.1418,-7.8304,.0181;1.2712,-6.7828,-1.0834;4.2365,-2.446,-2.7001;3.6215,-10.2176,.5393;6.2846,-3.3188,-3.7236;6.3185,-.7647,-1.2065;1.2638,-1.5973,-2.3167;6.2008,-6.9555,-3.3892;.7643,-2.2232,-2.9322;5.1358,-1.2886,-4.1994;4.6047,-8.1403,-1.2162;3.3918,-9.9472,-2.9879;4.5133,-.6353,-4.5895;3.1797,-4.2318,-6.1323;6.8289,-2.6883,-3.1993;4.4601,-2.6589,-.0796;2.4276,-4.0354,-6.7276;3.8703,-5.8911,.0115;3.2816,.1302,-2.0185;5.2929,-6.5344,-1.6693;5.9298,-2.4774,-1.3867;2.84,-.8787,-3.4082;.746,-3.5356,-5.5537;1.87,-7.0906,-3.8831;1.9587,-3.186,-1.5394;3.1981,-6.6741,.0293;3.3617,-5.1337,-.4106;3.6972,-3.1181,-.5531;1.3902,-5.2931,-1.6115;5.5856,-6.6009,-4.0701;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,11,9,5,16,23,1,10;7;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,30.1,34.3,35.3,36.3;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52255561</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272352</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">0.00082925</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">0.00272352</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082925</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07178384</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">0.00760129</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>
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                                 id="a1"
                                 x3="2.519817"
                                 y3="-2.761597"
                                 z3="-4.312435"/>
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                                 y3="-2.060391"
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                                 y3="-5.068548"
                                 z3="-4.189968"/>
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                                 x3="2.736215"
                                 y3="-7.668178"
                                 z3="-5.326267"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.814247"
                                 y3="-6.137496"
                                 z3="-1.686849"/>
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                                 y3="-7.227674"
                                 z3="-4.334156"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.062585"
                                 y3="-8.50136"
                                 z3="-2.698376"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.548978"
                                 y3="-6.178891"
                                 z3="-2.869037"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.749159"
                                 y3="-4.453771"
                                 z3="-4.73862"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.433428"
                                 y3="-4.042401"
                                 z3="-1.393255"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.597649"
                                 y3="-10.525737"
                                 z3="-2.216766"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.108489"
                                 y3="-10.374495"
                                 z3="-0.655771"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.99007"
                                 y3="0.18889"
                                 z3="-4.531122"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.133849"
                                 y3="-4.583464"
                                 z3="-2.013962"/>
                           <atom elementType="O"
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                                 y3="-3.297618"
                                 z3="-0.425407"/>
                           <atom elementType="Mo"
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                                 x3="3.581387"
                                 y3="-4.221543"
                                 z3="-3.409499"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.766742"
                                 y3="-6.464575"
                                 z3="-0.70144"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.632089"
                                 y3="-9.453645"
                                 z3="-0.728271"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.142993"
                                 y3="-7.833334"
                                 z3="0.017717"/>
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                                 y3="-6.78499"
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                                 y3="-2.446406"
                                 z3="-2.707647"/>
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                                 id="a24"
                                 x3="3.622029"
                                 y3="-10.220522"
                                 z3="0.541081"/>
                           <atom elementType="H"
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                                 x3="6.291941"
                                 y3="-3.333728"
                                 z3="-3.717696"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.320044"
                                 y3="-0.769035"
                                 z3="-1.213888"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.269556"
                                 y3="-1.602158"
                                 z3="-2.315994"/>
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                                 id="a28"
                                 x3="6.194617"
                                 y3="-6.94083"
                                 z3="-3.394316"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.76688"
                                 y3="-2.222784"
                                 z3="-2.936007"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.132382"
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                                 z3="-4.211584"/>
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                                 x3="4.608662"
                                 y3="-8.143006"
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                           <atom elementType="H"
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                                 x3="3.392559"
                                 y3="-9.952772"
                                 z3="-2.987367"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.511257"
                                 y3="-0.63549"
                                 z3="-4.594951"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.177475"
                                 y3="-4.231986"
                                 z3="-6.127217"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.834075"
                                 y3="-2.700451"
                                 z3="-3.194903"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.453396"
                                 y3="-2.656844"
                                 z3="-0.085264"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.428301"
                                 y3="-4.041241"
                                 z3="-6.728177"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.872672"
                                 y3="-5.893959"
                                 z3="0.012449"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.284278"
                                 y3="0.136854"
                                 z3="-2.020418"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.290698"
                                 y3="-6.534676"
                                 z3="-1.668784"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.926716"
                                 y3="-2.481861"
                                 z3="-1.385686"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.842623"
                                 y3="-0.878525"
                                 z3="-3.40489"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.747068"
                                 y3="-3.531078"
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                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.868281"
                                 y3="-7.09242"
                                 z3="-3.88283"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.960967"
                                 y3="-3.182777"
                                 z3="-1.543354"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.199825"
                                 y3="-6.676113"
                                 z3="0.028649"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.366556"
                                 y3="-5.135243"
                                 z3="-0.409514"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.689908"
                                 y3="-3.119064"
                                 z3="-0.557109"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.382472"
                                 y3="-5.295649"
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                                 id="a50"
                                 x3="5.605514"
                                 y3="-6.529066"
                                 z3="-4.067467"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH9Mo7O29.H2O.HO/c8-1(9,10,11)31-4(20,21)32-7(30,33-5(22,23,24,25)36(4)7)34(2(12,13,14)15)6(26,27,28,29)35(7)3(16,17,18)19;;/h8,12-13,16,22,26-27H,23H2;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nO3O1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5198,-2.7616,-4.3124;-.1512,-3.1411,-4.017;-.291,-4.7718,-6.3133;.4572,-2.0604,-6.5322;1.9253,-5.0685,-4.19;2.7362,-7.6682,-5.3263;.8142,-6.1375,-1.6868;.1473,-7.2277,-4.3342;2.0626,-8.5014,-2.6984;3.549,-6.1789,-2.869;4.7492,-4.4538,-4.7386;2.4334,-4.0424,-1.3933;3.5976,-10.5257,-2.2168;1.1085,-10.3745,-.6558;1.9901,.1889,-4.5311;5.1338,-4.5835,-2.014;7.1743,-3.2976,-.4254;3.5814,-4.2215,-3.4095;6.7667,-6.4646,-.7014;2.6321,-9.4536,-.7283;2.143,-7.8333,.0177;1.2719,-6.785,-1.0768;4.2359,-2.4464,-2.7076;3.622,-10.2205,.5411;6.2919,-3.3337,-3.7177;6.32,-.769,-1.2139;1.2696,-1.6022,-2.316;6.1946,-6.9408,-3.3943;.7669,-2.2228,-2.936;5.1324,-1.2939,-4.2116;4.6087,-8.143,-1.2177;3.3926,-9.9528,-2.9874;4.5113,-.6355,-4.595;3.1775,-4.232,-6.1272;6.8341,-2.7005,-3.1949;4.4534,-2.6568,-.0853;2.4283,-4.0412,-6.7282;3.8727,-5.894,.0124;3.2843,.1369,-2.0204;5.2907,-6.5347,-1.6688;5.9267,-2.4819,-1.3857;2.8426,-.8785,-3.4049;.7471,-3.5311,-5.5541;1.8683,-7.0924,-3.8828;1.961,-3.1828,-1.5434;3.1998,-6.6761,.0286;3.3666,-5.1352,-.4095;3.6899,-3.1191,-.5571;1.3825,-5.2956,-1.6051;5.6055,-6.5291,-4.0675;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,11,9,5,16,23,1,10;7;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,30.1,34.3,35.3,36.3;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52258857</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00389157</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">0.00089493</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">0.00389157</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089493</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09368223</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">0.01074938</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="O"
                                 id="a1"
                                 x3="2.522528"
                                 y3="-2.768258"
                                 z3="-4.316218"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.146619"
                                 y3="-3.114749"
                                 z3="-4.014145"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.302587"
                                 y3="-4.756704"
                                 z3="-6.301106"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.475435"
                                 y3="-2.054643"
                                 z3="-6.53489"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.922558"
                                 y3="-5.071412"
                                 z3="-4.18698"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.736304"
                                 y3="-7.664763"
                                 z3="-5.326506"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.807473"
                                 y3="-6.138261"
                                 z3="-1.680173"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.14474"
                                 y3="-7.234049"
                                 z3="-4.336423"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.062219"
                                 y3="-8.509224"
                                 z3="-2.703384"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.541673"
                                 y3="-6.179752"
                                 z3="-2.863534"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.749336"
                                 y3="-4.475735"
                                 z3="-4.735927"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.430785"
                                 y3="-4.044316"
                                 z3="-1.398371"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.597674"
                                 y3="-10.531271"
                                 z3="-2.211933"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.104478"
                                 y3="-10.373511"
                                 z3="-0.654927"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.987855"
                                 y3="0.185166"
                                 z3="-4.524217"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.129637"
                                 y3="-4.581755"
                                 z3="-2.013042"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.168473"
                                 y3="-3.29956"
                                 z3="-0.415792"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.578897"
                                 y3="-4.224691"
                                 z3="-3.40845"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.762207"
                                 y3="-6.462405"
                                 z3="-0.695117"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.632346"
                                 y3="-9.460525"
                                 z3="-0.728589"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.146526"
                                 y3="-7.836846"
                                 z3="0.014238"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.27251"
                                 y3="-6.784974"
                                 z3="-1.074734"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.232975"
                                 y3="-2.445791"
                                 z3="-2.710163"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.620293"
                                 y3="-10.224041"
                                 z3="0.5447"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.296908"
                                 y3="-3.351183"
                                 z3="-3.710646"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.322662"
                                 y3="-0.774182"
                                 z3="-1.224045"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.277277"
                                 y3="-1.609228"
                                 z3="-2.314955"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.191791"
                                 y3="-6.912661"
                                 z3="-3.400316"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.76683"
                                 y3="-2.220043"
                                 z3="-2.942105"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.13016"
                                 y3="-1.298654"
                                 z3="-4.226932"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.613824"
                                 y3="-8.145571"
                                 z3="-1.226522"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.399572"
                                 y3="-9.957031"
                                 z3="-2.983638"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.508298"
                                 y3="-0.635049"
                                 z3="-4.599271"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.161613"
                                 y3="-4.264172"
                                 z3="-6.125171"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.839003"
                                 y3="-2.714916"
                                 z3="-3.192117"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.450355"
                                 y3="-2.658107"
                                 z3="-0.087768"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.423922"
                                 y3="-4.053657"
                                 z3="-6.733658"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.875657"
                                 y3="-5.896891"
                                 z3="0.011092"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.288292"
                                 y3="0.142037"
                                 z3="-2.020251"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.289503"
                                 y3="-6.534302"
                                 z3="-1.66884"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.924563"
                                 y3="-2.487341"
                                 z3="-1.383457"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.844886"
                                 y3="-0.879907"
                                 z3="-3.39895"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.74946"
                                 y3="-3.522507"
                                 z3="-5.550124"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.86504"
                                 y3="-7.094584"
                                 z3="-3.883176"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.95974"
                                 y3="-3.183526"
                                 z3="-1.55333"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.202438"
                                 y3="-6.678802"
                                 z3="0.024878"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.371062"
                                 y3="-5.139052"
                                 z3="-0.413705"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.684006"
                                 y3="-3.117438"
                                 z3="-0.559934"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.373878"
                                 y3="-5.294276"
                                 z3="-1.60034"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.639589"
                                 y3="-6.435384"
                                 z3="-4.063688"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH9Mo7O29.H2O.HO/c8-1(9,10,11)31-4(20,21)32-7(30,33-5(22,23,24,25)36(4)7)34(2(12,13,14)15)6(26,27,28,29)35(7)3(16,17,18)19;;/h8,12-13,16,22,26-27H,23H2;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nO3O1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5225,-2.7683,-4.3162;-.1466,-3.1147,-4.0141;-.3026,-4.7567,-6.3011;.4754,-2.0546,-6.5349;1.9226,-5.0714,-4.187;2.7363,-7.6648,-5.3265;.8075,-6.1383,-1.6802;.1447,-7.234,-4.3364;2.0622,-8.5092,-2.7034;3.5417,-6.1798,-2.8635;4.7493,-4.4757,-4.7359;2.4308,-4.0443,-1.3984;3.5977,-10.5313,-2.2119;1.1045,-10.3735,-.6549;1.9879,.1852,-4.5242;5.1296,-4.5818,-2.013;7.1685,-3.2996,-.4158;3.5789,-4.2247,-3.4085;6.7622,-6.4624,-.6951;2.6323,-9.4605,-.7286;2.1465,-7.8368,.0142;1.2725,-6.785,-1.0747;4.233,-2.4458,-2.7102;3.6203,-10.224,.5447;6.2969,-3.3512,-3.7106;6.3227,-.7742,-1.224;1.2773,-1.6092,-2.315;6.1918,-6.9127,-3.4003;.7668,-2.22,-2.9421;5.1302,-1.2987,-4.2269;4.6138,-8.1456,-1.2265;3.3996,-9.957,-2.9836;4.5083,-.635,-4.5993;3.1616,-4.2642,-6.1252;6.839,-2.7149,-3.1921;4.4504,-2.6581,-.0878;2.4239,-4.0537,-6.7337;3.8757,-5.8969,.0111;3.2883,.142,-2.0203;5.2895,-6.5343,-1.6688;5.9246,-2.4873,-1.3835;2.8449,-.8799,-3.399;.7495,-3.5225,-5.5501;1.865,-7.0946,-3.8832;1.9597,-3.1835,-1.5533;3.2024,-6.6788,.0249;3.3711,-5.1391,-.4137;3.684,-3.1174,-.5599;1.3739,-5.2943,-1.6003;5.6396,-6.4354,-4.0637;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,11,9,5,16,23,1,10;7;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,30.1,34.3,35.3,36.3;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52283237</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00646772</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">0.00114980</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">0.00646772</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114980</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15591906</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">0.01802416</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="O"
                                 id="a1"
                                 x3="2.528416"
                                 y3="-2.778664"
                                 z3="-4.32496"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.140401"
                                 y3="-3.071784"
                                 z3="-4.015117"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.315113"
                                 y3="-4.735724"
                                 z3="-6.28282"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.505695"
                                 y3="-2.049148"
                                 z3="-6.548338"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.914872"
                                 y3="-5.074389"
                                 z3="-4.179763"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.730749"
                                 y3="-7.658842"
                                 z3="-5.325458"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.796349"
                                 y3="-6.136075"
                                 z3="-1.663865"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.137343"
                                 y3="-7.241118"
                                 z3="-4.332368"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.061018"
                                 y3="-8.519483"
                                 z3="-2.708609"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.526331"
                                 y3="-6.180703"
                                 z3="-2.852389"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.748264"
                                 y3="-4.513034"
                                 z3="-4.728828"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.430215"
                                 y3="-4.044147"
                                 z3="-1.405769"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.596637"
                                 y3="-10.537609"
                                 z3="-2.211527"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.101362"
                                 y3="-10.37546"
                                 z3="-0.651603"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.986067"
                                 y3="0.179035"
                                 z3="-4.518093"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.122447"
                                 y3="-4.579468"
                                 z3="-2.009912"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.156273"
                                 y3="-3.299581"
                                 z3="-0.397261"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.573408"
                                 y3="-4.228802"
                                 z3="-3.405935"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.757201"
                                 y3="-6.464248"
                                 z3="-0.692072"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.634883"
                                 y3="-9.47346"
                                 z3="-0.729707"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.156683"
                                 y3="-7.845704"
                                 z3="0.010959"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.273337"
                                 y3="-6.782235"
                                 z3="-1.06705"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.228875"
                                 y3="-2.444141"
                                 z3="-2.713715"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.623181"
                                 y3="-10.234174"
                                 z3="0.545366"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.303638"
                                 y3="-3.380009"
                                 z3="-3.695333"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.323059"
                                 y3="-0.781281"
                                 z3="-1.238543"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.289419"
                                 y3="-1.616537"
                                 z3="-2.31603"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.180722"
                                 y3="-6.864497"
                                 z3="-3.417229"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.76457"
                                 y3="-2.211995"
                                 z3="-2.951952"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.127672"
                                 y3="-1.306466"
                                 z3="-4.247228"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.621355"
                                 y3="-8.150352"
                                 z3="-1.245522"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.40737"
                                 y3="-9.958056"
                                 z3="-2.981697"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.505054"
                                 y3="-0.637301"
                                 z3="-4.607062"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.137796"
                                 y3="-4.324227"
                                 z3="-6.122368"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.846232"
                                 y3="-2.73869"
                                 z3="-3.184549"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.440205"
                                 y3="-2.658461"
                                 z3="-0.091292"/>
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                                 id="a37"
                                 x3="2.420543"
                                 y3="-4.075328"
                                 z3="-6.740543"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.883067"
                                 y3="-5.90558"
                                 z3="0.008932"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.296533"
                                 y3="0.149694"
                                 z3="-2.02294"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.288061"
                                 y3="-6.534166"
                                 z3="-1.673376"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.918141"
                                 y3="-2.494726"
                                 z3="-1.378118"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.848954"
                                 y3="-0.881616"
                                 z3="-3.392524"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.755358"
                                 y3="-3.508252"
                                 z3="-5.546783"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.857851"
                                 y3="-7.096303"
                                 z3="-3.880969"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.962105"
                                 y3="-3.181232"
                                 z3="-1.566716"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.209166"
                                 y3="-6.687706"
                                 z3="0.019818"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.378932"
                                 y3="-5.148637"
                                 z3="-0.417372"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.671262"
                                 y3="-3.116082"
                                 z3="-0.563577"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.36046"
                                 y3="-5.292265"
                                 z3="-1.590197"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.696431"
                                 y3="-6.279465"
                                 z3="-4.050643"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.9H2O.HO.21O/h;;;;;;;9*1H2;1H;;;;;;;;;;;;;;;;;;;;;/q;;3*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-7/rH9Mo7O29.H2O.HO/c8-1(9,10,11)31-4(20,21)32-7(30,33-5(22,23,24,25)36(4)7)34(2(12,13,14)15)6(26,27,28,29)35(7)3(16,17,18)19;;/h8,12-13,16,22,26-27H,23H2;1H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;44;20;40;43;41;42;7;38;13;35;27;28;33;37;36;12;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/CRV:;;;;;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;/rA:50nO3O1O1O1OO1OO1OO3O1O1OO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5284,-2.7787,-4.325;-.1404,-3.0718,-4.0151;-.3151,-4.7357,-6.2828;.5057,-2.0491,-6.5483;1.9149,-5.0744,-4.1798;2.7307,-7.6588,-5.3255;.7963,-6.1361,-1.6639;.1373,-7.2411,-4.3324;2.061,-8.5195,-2.7086;3.5263,-6.1807,-2.8524;4.7483,-4.513,-4.7288;2.4302,-4.0441,-1.4058;3.5966,-10.5376,-2.2115;1.1014,-10.3755,-.6516;1.9861,.179,-4.5181;5.1224,-4.5795,-2.0099;7.1563,-3.2996,-.3973;3.5734,-4.2288,-3.4059;6.7572,-6.4642,-.6921;2.6349,-9.4735,-.7297;2.1567,-7.8457,.011;1.2733,-6.7822,-1.0671;4.2289,-2.4441,-2.7137;3.6232,-10.2342,.5454;6.3036,-3.38,-3.6953;6.3231,-.7813,-1.2385;1.2894,-1.6165,-2.316;6.1807,-6.8645,-3.4172;.7646,-2.212,-2.952;5.1277,-1.3065,-4.2472;4.6214,-8.1504,-1.2455;3.4074,-9.9581,-2.9817;4.5051,-.6373,-4.6071;3.1378,-4.3242,-6.1224;6.8462,-2.7387,-3.1845;4.4402,-2.6585,-.0913;2.4205,-4.0753,-6.7405;3.8831,-5.9056,.0089;3.2965,.1497,-2.0229;5.2881,-6.5342,-1.6734;5.9181,-2.4947,-1.3781;2.849,-.8816,-3.3925;.7554,-3.5083,-5.5468;1.8579,-7.0963,-3.881;1.9621,-3.1812,-1.5667;3.2092,-6.6877,.0198;3.3789,-5.1486,-.4174;3.6713,-3.1161,-.5636;1.3605,-5.2923,-1.5902;5.6964,-6.2795,-4.0506;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,11,9,5,16,23,1,10;7;12/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);;/CRV:9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,30.1,34.3,35.3,36.3;;1.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52304032</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00972854</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">0.00182184</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">0.00972854</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182184</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03118128</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">0.00451092</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="O"
                                 id="a1"
                                 x3="2.532152"
                                 y3="-2.777361"
                                 z3="-4.325081"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.140242"
                                 y3="-3.069085"
                                 z3="-4.01669"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.313691"
                                 y3="-4.73719"
                                 z3="-6.277487"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.51088"
                                 y3="-2.053209"
                                 z3="-6.554692"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.914976"
                                 y3="-5.072665"
                                 z3="-4.18074"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.733776"
                                 y3="-7.65662"
                                 z3="-5.321285"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.797033"
                                 y3="-6.132662"
                                 z3="-1.66764"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.137975"
                                 y3="-7.239691"
                                 z3="-4.333506"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.059864"
                                 y3="-8.518583"
                                 z3="-2.706358"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.523857"
                                 y3="-6.178202"
                                 z3="-2.848462"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.751029"
                                 y3="-4.509827"
                                 z3="-4.724504"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.427314"
                                 y3="-4.045151"
                                 z3="-1.407808"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.593283"
                                 y3="-10.537257"
                                 z3="-2.215399"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.101949"
                                 y3="-10.376016"
                                 z3="-0.646384"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.986405"
                                 y3="0.181742"
                                 z3="-4.519721"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.125243"
                                 y3="-4.579434"
                                 z3="-2.009096"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.157922"
                                 y3="-3.293999"
                                 z3="-0.397096"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.57478"
                                 y3="-4.226514"
                                 z3="-3.403445"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.756626"
                                 y3="-6.464564"
                                 z3="-0.69274"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.635078"
                                 y3="-9.473652"
                                 z3="-0.72983"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.161316"
                                 y3="-7.845705"
                                 z3="0.010976"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.272915"
                                 y3="-6.778276"
                                 z3="-1.069975"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.226354"
                                 y3="-2.442932"
                                 z3="-2.704714"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.626955"
                                 y3="-10.235028"
                                 z3="0.542207"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.300715"
                                 y3="-3.373946"
                                 z3="-3.693206"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.317132"
                                 y3="-0.777449"
                                 z3="-1.233929"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.288009"
                                 y3="-1.611981"
                                 z3="-2.318359"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.181119"
                                 y3="-6.863465"
                                 z3="-3.423964"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.760563"
                                 y3="-2.206981"
                                 z3="-2.953078"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.130778"
                                 y3="-1.3063"
                                 z3="-4.24064"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.620654"
                                 y3="-8.150483"
                                 z3="-1.254545"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.404498"
                                 y3="-9.955116"
                                 z3="-2.983642"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.506193"
                                 y3="-0.641706"
                                 z3="-4.60584"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.131564"
                                 y3="-4.355409"
                                 z3="-6.125385"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.843449"
                                 y3="-2.7318"
                                 z3="-3.183548"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.440665"
                                 y3="-2.660497"
                                 z3="-0.083365"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.422701"
                                 y3="-4.07915"
                                 z3="-6.74146"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.887074"
                                 y3="-5.908043"
                                 z3="0.008934"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.29969"
                                 y3="0.148399"
                                 z3="-2.024127"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.291182"
                                 y3="-6.534936"
                                 z3="-1.679538"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.915776"
                                 y3="-2.491296"
                                 z3="-1.374814"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.848072"
                                 y3="-0.880479"
                                 z3="-3.394223"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.75794"
                                 y3="-3.508287"
                                 z3="-5.546298"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.857342"
                                 y3="-7.094788"
                                 z3="-3.878691"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.959919"
                                 y3="-3.181675"
                                 z3="-1.566353"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.212101"
                                 y3="-6.689831"
                                 z3="0.019357"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.381679"
                                 y3="-5.150928"
                                 z3="-0.415298"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.67267"
                                 y3="-3.116666"
                                 z3="-0.556448"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.362728"
                                 y3="-5.287898"
                                 z3="-1.593909"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.680081"
                                 y3="-6.295909"
                                 z3="-4.060813"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH10Mo7O30.H2O/c8-1(9,10,11)32-4(20,21)33-7(30,31,34-5(22,23,24,25)37(4)7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;/h8,12-13,16,22,26-27,30H,23H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5322,-2.7774,-4.3251;-.1402,-3.0691,-4.0167;-.3137,-4.7372,-6.2775;.5109,-2.0532,-6.5547;1.915,-5.0727,-4.1807;2.7338,-7.6566,-5.3213;.797,-6.1327,-1.6676;.138,-7.2397,-4.3335;2.0599,-8.5186,-2.7064;3.5239,-6.1782,-2.8485;4.751,-4.5098,-4.7245;2.4273,-4.0452,-1.4078;3.5933,-10.5373,-2.2154;1.1019,-10.376,-.6464;1.9864,.1817,-4.5197;5.1252,-4.5794,-2.0091;7.1579,-3.294,-.3971;3.5748,-4.2265,-3.4034;6.7566,-6.4646,-.6927;2.6351,-9.4737,-.7298;2.1613,-7.8457,.011;1.2729,-6.7783,-1.07;4.2264,-2.4429,-2.7047;3.627,-10.235,.5422;6.3007,-3.3739,-3.6932;6.3171,-.7774,-1.2339;1.288,-1.612,-2.3184;6.1811,-6.8635,-3.424;.7606,-2.207,-2.9531;5.1308,-1.3063,-4.2406;4.6207,-8.1505,-1.2545;3.4045,-9.9551,-2.9836;4.5062,-.6417,-4.6058;3.1316,-4.3554,-6.1254;6.8434,-2.7318,-3.1835;4.4407,-2.6605,-.0834;2.4227,-4.0792,-6.7415;3.8871,-5.908,.0089;3.2997,.1484,-2.0241;5.2912,-6.5349,-1.6795;5.9158,-2.4913,-1.3748;2.8481,-.8805,-3.3942;.7579,-3.5083,-5.5463;1.8573,-7.0948,-3.8787;1.9599,-3.1817,-1.5664;3.2121,-6.6898,.0194;3.3817,-5.1509,-.4153;3.6727,-3.1167,-.5564;1.3627,-5.2879,-1.5939;5.6801,-6.2959,-4.0608;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,12,11,9,5,16,23,1,10;7/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,31.1,35.3,36.3,37.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52316916</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00850928</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">0.00164132</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">0.00850928</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164132</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09968127</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">0.01646126</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>
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                                 id="a1"
                                 x3="2.544984"
                                 y3="-2.779944"
                                 z3="-4.33638"/>
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                                 id="a2"
                                 x3="-0.13965"
                                 y3="-3.041552"
                                 z3="-4.036292"/>
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                                 y3="-4.746321"
                                 z3="-6.256788"/>
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                                 x3="0.530111"
                                 y3="-2.070149"
                                 z3="-6.598389"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.901052"
                                 y3="-5.066185"
                                 z3="-4.173867"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.718156"
                                 y3="-7.645874"
                                 z3="-5.314967"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.791046"
                                 y3="-6.127833"
                                 z3="-1.650824"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.125639"
                                 y3="-7.233563"
                                 z3="-4.31219"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.055028"
                                 y3="-8.513661"
                                 z3="-2.697508"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.502644"
                                 y3="-6.171902"
                                 z3="-2.82739"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.753433"
                                 y3="-4.529786"
                                 z3="-4.704586"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.422974"
                                 y3="-4.039589"
                                 z3="-1.409136"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.584543"
                                 y3="-10.53634"
                                 z3="-2.233551"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.109391"
                                 y3="-10.381373"
                                 z3="-0.63398"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.997361"
                                 y3="0.182787"
                                 z3="-4.532559"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.124397"
                                 y3="-4.578662"
                                 z3="-2.004755"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.151129"
                                 y3="-3.290104"
                                 z3="-0.387056"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.568779"
                                 y3="-4.222665"
                                 z3="-3.395777"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.756889"
                                 y3="-6.473853"
                                 z3="-0.706035"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.642946"
                                 y3="-9.480508"
                                 z3="-0.730107"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.183435"
                                 y3="-7.853488"
                                 z3="0.013796"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.274559"
                                 y3="-6.772859"
                                 z3="-1.061006"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.220927"
                                 y3="-2.439482"
                                 z3="-2.689944"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.645516"
                                 y3="-10.249918"
                                 z3="0.528403"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.295637"
                                 y3="-3.371371"
                                 z3="-3.679399"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.300198"
                                 y3="-0.777233"
                                 z3="-1.218259"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.28978"
                                 y3="-1.599438"
                                 z3="-2.331759"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.164996"
                                 y3="-6.827771"
                                 z3="-3.459793"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.753069"
                                 y3="-2.190447"
                                 z3="-2.965313"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.139343"
                                 y3="-1.311952"
                                 z3="-4.222554"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.623522"
                                 y3="-8.153673"
                                 z3="-1.288989"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.388072"
                                 y3="-9.946336"
                                 z3="-2.993949"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.512904"
                                 y3="-0.659614"
                                 z3="-4.607095"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.116084"
                                 y3="-4.45509"
                                 z3="-6.135044"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.835938"
                                 y3="-2.722935"
                                 z3="-3.174853"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.428034"
                                 y3="-2.666532"
                                 z3="-0.068329"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.435431"
                                 y3="-4.099198"
                                 z3="-6.741858"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.900748"
                                 y3="-5.920186"
                                 z3="0.00925"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.317468"
                                 y3="0.149157"
                                 z3="-2.031672"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.297651"
                                 y3="-6.535311"
                                 z3="-1.702618"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.905051"
                                 y3="-2.491188"
                                 z3="-1.363563"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.852356"
                                 y3="-0.876858"
                                 z3="-3.398034"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.770168"
                                 y3="-3.501184"
                                 z3="-5.553501"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.84775"
                                 y3="-7.089419"
                                 z3="-3.867198"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.96092"
                                 y3="-3.173937"
                                 z3="-1.564277"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.225167"
                                 y3="-6.703352"
                                 z3="0.019533"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.391082"
                                 y3="-5.163859"
                                 z3="-0.407706"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.665602"
                                 y3="-3.123533"
                                 z3="-0.546053"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.360291"
                                 y3="-5.285799"
                                 z3="-1.589604"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.685399"
                                 y3="-6.208618"
                                 z3="-4.069127"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH10Mo7O30.H2O/c8-1(9,10,11)32-4(20,21)33-7(30,31,34-5(22,23,24,25)37(4)7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;/h8,12-13,16,22,26-27,30H,23H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.545,-2.7799,-4.3364;-.1396,-3.0416,-4.0363;-.2999,-4.7463,-6.2568;.5301,-2.0701,-6.5984;1.9011,-5.0662,-4.1739;2.7182,-7.6459,-5.315;.791,-6.1278,-1.6508;.1256,-7.2336,-4.3122;2.055,-8.5137,-2.6975;3.5026,-6.1719,-2.8274;4.7534,-4.5298,-4.7046;2.423,-4.0396,-1.4091;3.5845,-10.5363,-2.2336;1.1094,-10.3814,-.634;1.9974,.1828,-4.5326;5.1244,-4.5787,-2.0048;7.1511,-3.2901,-.3871;3.5688,-4.2227,-3.3958;6.7569,-6.4739,-.706;2.6429,-9.4805,-.7301;2.1834,-7.8535,.0138;1.2746,-6.7729,-1.061;4.2209,-2.4395,-2.6899;3.6455,-10.2499,.5284;6.2956,-3.3714,-3.6794;6.3002,-.7772,-1.2183;1.2898,-1.5994,-2.3318;6.165,-6.8278,-3.4598;.7531,-2.1904,-2.9653;5.1393,-1.312,-4.2226;4.6235,-8.1537,-1.289;3.3881,-9.9463,-2.9939;4.5129,-.6596,-4.6071;3.1161,-4.4551,-6.135;6.8359,-2.7229,-3.1749;4.428,-2.6665,-.0683;2.4354,-4.0992,-6.7419;3.9007,-5.9202,.0092;3.3175,.1492,-2.0317;5.2977,-6.5353,-1.7026;5.9051,-2.4912,-1.3636;2.8524,-.8769,-3.398;.7702,-3.5012,-5.5535;1.8478,-7.0894,-3.8672;1.9609,-3.1739,-1.5643;3.2252,-6.7034,.0195;3.3911,-5.1639,-.4077;3.6656,-3.1235,-.5461;1.3603,-5.2858,-1.5896;5.6854,-6.2086,-4.0691;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,12,11,9,5,16,23,1,10;7/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,31.1,35.3,36.3,37.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52361105</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00628866</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">0.00138348</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">0.00628866</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138348</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08498052</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">0.01324852</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="O"
                                 id="a1"
                                 x3="2.551992"
                                 y3="-2.783043"
                                 z3="-4.344999"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.139621"
                                 y3="-3.01978"
                                 z3="-4.043876"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.296244"
                                 y3="-4.751662"
                                 z3="-6.235151"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.534852"
                                 y3="-2.081473"
                                 z3="-6.623791"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.890503"
                                 y3="-5.061895"
                                 z3="-4.169111"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.709639"
                                 y3="-7.634437"
                                 z3="-5.312368"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.787389"
                                 y3="-6.128393"
                                 z3="-1.639325"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.117424"
                                 y3="-7.235892"
                                 z3="-4.30053"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.053409"
                                 y3="-8.511747"
                                 z3="-2.6945"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.482655"
                                 y3="-6.164024"
                                 z3="-2.803207"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.755885"
                                 y3="-4.551822"
                                 z3="-4.683857"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.41048"
                                 y3="-4.031662"
                                 z3="-1.405576"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.584419"
                                 y3="-10.54114"
                                 z3="-2.24904"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.117876"
                                 y3="-10.388265"
                                 z3="-0.635215"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.0169"
                                 y3="0.18222"
                                 z3="-4.550929"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.122468"
                                 y3="-4.577394"
                                 z3="-2.000042"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.150414"
                                 y3="-3.293433"
                                 z3="-0.385684"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.561001"
                                 y3="-4.22081"
                                 z3="-3.387485"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.748578"
                                 y3="-6.47335"
                                 z3="-0.702573"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.651908"
                                 y3="-9.488503"
                                 z3="-0.734684"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.198492"
                                 y3="-7.864524"
                                 z3="0.015211"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.276451"
                                 y3="-6.774222"
                                 z3="-1.056525"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.21587"
                                 y3="-2.43859"
                                 z3="-2.681707"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.661852"
                                 y3="-10.263823"
                                 z3="0.513979"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.291778"
                                 y3="-3.371319"
                                 z3="-3.673539"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.29413"
                                 y3="-0.780618"
                                 z3="-1.207248"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.29249"
                                 y3="-1.586146"
                                 z3="-2.349067"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.152907"
                                 y3="-6.795112"
                                 z3="-3.478019"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.751585"
                                 y3="-2.174309"
                                 z3="-2.98307"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.148423"
                                 y3="-1.325072"
                                 z3="-4.215782"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.62832"
                                 y3="-8.157507"
                                 z3="-1.312747"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.379477"
                                 y3="-9.947461"
                                 z3="-3.004289"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.523554"
                                 y3="-0.678615"
                                 z3="-4.613617"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.092417"
                                 y3="-4.51598"
                                 z3="-6.139315"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.827659"
                                 y3="-2.716638"
                                 z3="-3.172027"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.42458"
                                 y3="-2.669035"
                                 z3="-0.05766"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.437356"
                                 y3="-4.107791"
                                 z3="-6.740651"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.904639"
                                 y3="-5.93072"
                                 z3="0.015103"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.334329"
                                 y3="0.157108"
                                 z3="-2.04473"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.299074"
                                 y3="-6.534024"
                                 z3="-1.714642"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.901241"
                                 y3="-2.494125"
                                 z3="-1.357924"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.861961"
                                 y3="-0.87298"
                                 z3="-3.404271"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.773851"
                                 y3="-3.494933"
                                 z3="-5.5547"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.840752"
                                 y3="-7.087293"
                                 z3="-3.859819"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.952027"
                                 y3="-3.164482"
                                 z3="-1.564429"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.230304"
                                 y3="-6.716217"
                                 z3="0.024395"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.394121"
                                 y3="-5.176437"
                                 z3="-0.399245"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.662893"
                                 y3="-3.125234"
                                 z3="-0.536837"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.355865"
                                 y3="-5.282256"
                                 z3="-1.58463"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.70772"
                                 y3="-6.123637"
                                 z3="-4.062905"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH10Mo7O30.H2O/c8-1(9,10,11)32-4(20,21)33-7(30,31,34-5(22,23,24,25)37(4)7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;/h8,12-13,16,22,26-27,30H,23H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.552,-2.783,-4.345;-.1396,-3.0198,-4.0439;-.2962,-4.7517,-6.2352;.5349,-2.0815,-6.6238;1.8905,-5.0619,-4.1691;2.7096,-7.6344,-5.3124;.7874,-6.1284,-1.6393;.1174,-7.2359,-4.3005;2.0534,-8.5117,-2.6945;3.4827,-6.164,-2.8032;4.7559,-4.5518,-4.6839;2.4105,-4.0317,-1.4056;3.5844,-10.5411,-2.249;1.1179,-10.3883,-.6352;2.0169,.1822,-4.5509;5.1225,-4.5774,-2;7.1504,-3.2934,-.3857;3.561,-4.2208,-3.3875;6.7486,-6.4733,-.7026;2.6519,-9.4885,-.7347;2.1985,-7.8645,.0152;1.2765,-6.7742,-1.0565;4.2159,-2.4386,-2.6817;3.6619,-10.2638,.514;6.2918,-3.3713,-3.6735;6.2941,-.7806,-1.2072;1.2925,-1.5861,-2.3491;6.1529,-6.7951,-3.478;.7516,-2.1743,-2.9831;5.1484,-1.3251,-4.2158;4.6283,-8.1575,-1.3127;3.3795,-9.9475,-3.0043;4.5236,-.6786,-4.6136;3.0924,-4.516,-6.1393;6.8277,-2.7166,-3.172;4.4246,-2.669,-.0577;2.4374,-4.1078,-6.7407;3.9046,-5.9307,.0151;3.3343,.1571,-2.0447;5.2991,-6.534,-1.7146;5.9012,-2.4941,-1.3579;2.862,-.873,-3.4043;.7739,-3.4949,-5.5547;1.8408,-7.0873,-3.8598;1.952,-3.1645,-1.5644;3.2303,-6.7162,.0244;3.3941,-5.1764,-.3992;3.6629,-3.1252,-.5368;1.3559,-5.2823,-1.5846;5.7077,-6.1236,-4.0629;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,12,11,9,5,16,23,1,10;7/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,31.1,35.3,36.3,37.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">65</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52377442</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00754106</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">0.00141763</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">0.00754106</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141763</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04596225</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">0.00647648</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="O"
                                 id="a1"
                                 x3="2.546698"
                                 y3="-2.778501"
                                 z3="-4.341749"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.141974"
                                 y3="-3.031913"
                                 z3="-4.048401"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.29037"
                                 y3="-4.758461"
                                 z3="-6.250554"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.531387"
                                 y3="-2.084343"
                                 z3="-6.623168"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.892671"
                                 y3="-5.061783"
                                 z3="-4.171108"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.704548"
                                 y3="-7.638369"
                                 z3="-5.312783"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.792897"
                                 y3="-6.126458"
                                 z3="-1.638793"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.116368"
                                 y3="-7.232759"
                                 z3="-4.294297"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.052466"
                                 y3="-8.509759"
                                 z3="-2.692806"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.484437"
                                 y3="-6.163392"
                                 z3="-2.803991"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.753912"
                                 y3="-4.539448"
                                 z3="-4.685161"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.414668"
                                 y3="-4.029248"
                                 z3="-1.400678"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.585721"
                                 y3="-10.541679"
                                 z3="-2.253249"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.122321"
                                 y3="-10.388632"
                                 z3="-0.637929"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.019456"
                                 y3="0.185177"
                                 z3="-4.556247"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.119745"
                                 y3="-4.5791"
                                 z3="-1.99947"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.149576"
                                 y3="-3.298795"
                                 z3="-0.391985"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.559044"
                                 y3="-4.219878"
                                 z3="-3.386563"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.749028"
                                 y3="-6.471387"
                                 z3="-0.701675"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.654486"
                                 y3="-9.485606"
                                 z3="-0.737195"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.196641"
                                 y3="-7.863884"
                                 z3="0.016974"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.279176"
                                 y3="-6.773414"
                                 z3="-1.054426"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.217282"
                                 y3="-2.439568"
                                 z3="-2.68351"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.667166"
                                 y3="-10.262353"
                                 z3="0.508063"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.288317"
                                 y3="-3.359477"
                                 z3="-3.67959"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.293927"
                                 y3="-0.779249"
                                 z3="-1.195977"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.290206"
                                 y3="-1.583123"
                                 z3="-2.348711"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.151417"
                                 y3="-6.811196"
                                 z3="-3.472556"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.756137"
                                 y3="-2.177994"
                                 z3="-2.979422"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.15012"
                                 y3="-1.324285"
                                 z3="-4.214831"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.62979"
                                 y3="-8.15771"
                                 z3="-1.305738"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.374938"
                                 y3="-9.950729"
                                 z3="-3.008951"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.527655"
                                 y3="-0.675761"
                                 z3="-4.613007"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.105207"
                                 y3="-4.489302"
                                 z3="-6.130708"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.824136"
                                 y3="-2.708717"
                                 z3="-3.17256"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.42354"
                                 y3="-2.668884"
                                 z3="-0.060232"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.441134"
                                 y3="-4.102174"
                                 z3="-6.736088"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.903827"
                                 y3="-5.929957"
                                 z3="0.020066"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.328374"
                                 y3="0.159045"
                                 z3="-2.047688"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.298295"
                                 y3="-6.534047"
                                 z3="-1.711364"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.901902"
                                 y3="-2.491991"
                                 z3="-1.359814"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.86241"
                                 y3="-0.871204"
                                 z3="-3.410066"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.772884"
                                 y3="-3.501567"
                                 z3="-5.559062"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.840934"
                                 y3="-7.086519"
                                 z3="-3.858626"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.955931"
                                 y3="-3.162402"
                                 z3="-1.556174"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.228875"
                                 y3="-6.714826"
                                 z3="0.029844"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.395845"
                                 y3="-5.175157"
                                 z3="-0.395617"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.661127"
                                 y3="-3.123875"
                                 z3="-0.540175"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.360694"
                                 y3="-5.284243"
                                 z3="-1.583565"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.683077"
                                 y3="-6.169599"
                                 z3="-4.071339"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH10Mo7O30.H2O/c8-1(9,10,11)32-4(20,21)33-7(30,31,34-5(22,23,24,25)37(4)7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;/h8,12-13,16,22,26-27,30H,23H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5467,-2.7785,-4.3417;-.142,-3.0319,-4.0484;-.2904,-4.7585,-6.2506;.5314,-2.0843,-6.6232;1.8927,-5.0618,-4.1711;2.7045,-7.6384,-5.3128;.7929,-6.1265,-1.6388;.1164,-7.2328,-4.2943;2.0525,-8.5098,-2.6928;3.4844,-6.1634,-2.804;4.7539,-4.5394,-4.6852;2.4147,-4.0292,-1.4007;3.5857,-10.5417,-2.2532;1.1223,-10.3886,-.6379;2.0195,.1852,-4.5562;5.1197,-4.5791,-1.9995;7.1496,-3.2988,-.392;3.559,-4.2199,-3.3866;6.749,-6.4714,-.7017;2.6545,-9.4856,-.7372;2.1966,-7.8639,.017;1.2792,-6.7734,-1.0544;4.2173,-2.4396,-2.6835;3.6672,-10.2624,.5081;6.2883,-3.3595,-3.6796;6.2939,-.7792,-1.196;1.2902,-1.5831,-2.3487;6.1514,-6.8112,-3.4726;.7561,-2.178,-2.9794;5.1501,-1.3243,-4.2148;4.6298,-8.1577,-1.3057;3.3749,-9.9507,-3.009;4.5277,-.6758,-4.613;3.1052,-4.4893,-6.1307;6.8241,-2.7087,-3.1726;4.4235,-2.6689,-.0602;2.4411,-4.1022,-6.7361;3.9038,-5.93,.0201;3.3284,.159,-2.0477;5.2983,-6.534,-1.7114;5.9019,-2.492,-1.3598;2.8624,-.8712,-3.4101;.7729,-3.5016,-5.5591;1.8409,-7.0865,-3.8586;1.9559,-3.1624,-1.5562;3.2289,-6.7148,.0298;3.3958,-5.1752,-.3956;3.6611,-3.1239,-.5402;1.3607,-5.2842,-1.5836;5.6831,-6.1696,-4.0713;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,12,11,9,5,16,23,1,10;7/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,31.1,35.3,36.3,37.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">66</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52391345</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00547765</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">0.00111242</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">0.00547765</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111242</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05352283</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">0.01174640</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="O"
                                 id="a1"
                                 x3="2.546393"
                                 y3="-2.779545"
                                 z3="-4.346149"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.136228"
                                 y3="-3.011474"
                                 z3="-4.062092"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.291649"
                                 y3="-4.761374"
                                 z3="-6.248107"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.543268"
                                 y3="-2.096215"
                                 z3="-6.646562"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.883949"
                                 y3="-5.060251"
                                 z3="-4.165419"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.687691"
                                 y3="-7.634181"
                                 z3="-5.309288"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.791102"
                                 y3="-6.123549"
                                 z3="-1.621114"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.10526"
                                 y3="-7.229626"
                                 z3="-4.276009"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.049093"
                                 y3="-8.509959"
                                 z3="-2.6894"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.466439"
                                 y3="-6.156298"
                                 z3="-2.785794"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.752714"
                                 y3="-4.550817"
                                 z3="-4.667688"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.410686"
                                 y3="-4.017585"
                                 z3="-1.392532"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.58438"
                                 y3="-10.549583"
                                 z3="-2.271788"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.136369"
                                 y3="-10.391429"
                                 z3="-0.639382"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.034588"
                                 y3="0.182157"
                                 z3="-4.58103"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.110969"
                                 y3="-4.579918"
                                 z3="-1.990076"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.137277"
                                 y3="-3.303029"
                                 z3="-0.382755"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.548041"
                                 y3="-4.21822"
                                 z3="-3.377069"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.744791"
                                 y3="-6.474124"
                                 z3="-0.705045"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.668644"
                                 y3="-9.489816"
                                 z3="-0.745552"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.212033"
                                 y3="-7.872521"
                                 z3="0.021263"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.283913"
                                 y3="-6.770506"
                                 z3="-1.042335"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.21174"
                                 y3="-2.441464"
                                 z3="-2.681775"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.693116"
                                 y3="-10.271807"
                                 z3="0.486477"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.285999"
                                 y3="-3.356174"
                                 z3="-3.670834"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.279409"
                                 y3="-0.78023"
                                 z3="-1.175296"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.29842"
                                 y3="-1.570924"
                                 z3="-2.360652"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.131306"
                                 y3="-6.792428"
                                 z3="-3.491232"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.764759"
                                 y3="-2.166716"
                                 z3="-2.990315"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.161721"
                                 y3="-1.338002"
                                 z3="-4.220732"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.639012"
                                 y3="-8.165103"
                                 z3="-1.327036"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.363287"
                                 y3="-9.959627"
                                 z3="-3.025318"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.542805"
                                 y3="-0.688915"
                                 z3="-4.623701"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.099839"
                                 y3="-4.505792"
                                 z3="-6.120256"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.817045"
                                 y3="-2.705258"
                                 z3="-3.159117"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.408914"
                                 y3="-2.67338"
                                 z3="-0.057231"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.444304"
                                 y3="-4.115157"
                                 z3="-6.732444"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.917686"
                                 y3="-5.9433"
                                 z3="0.031053"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.334857"
                                 y3="0.177301"
                                 z3="-2.071667"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.298172"
                                 y3="-6.535157"
                                 z3="-1.721766"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.891718"
                                 y3="-2.493199"
                                 z3="-1.350383"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.87303"
                                 y3="-0.866233"
                                 z3="-3.425293"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.777244"
                                 y3="-3.503167"
                                 z3="-5.567063"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.832127"
                                 y3="-7.084026"
                                 z3="-3.849681"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.951153"
                                 y3="-3.152045"
                                 z3="-1.552835"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.240509"
                                 y3="-6.726827"
                                 z3="0.039317"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.414042"
                                 y3="-5.186376"
                                 z3="-0.380538"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.645499"
                                 y3="-3.129334"
                                 z3="-0.538004"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.358372"
                                 y3="-5.281218"
                                 z3="-1.572675"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.682238"
                                 y3="-6.116077"
                                 z3="-4.06973"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH10Mo7O30.H2O/c8-1(9,10,11)32-4(20,21)33-7(30,31,34-5(22,23,24,25)37(4)7)35(2(12,13,14)15)6(26,27,28,29)36(7)3(16,17,18)19;/h8,12-13,16,22,26-27,30H,23H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOO3O1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31s38;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5464,-2.7795,-4.3461;-.1362,-3.0115,-4.0621;-.2916,-4.7614,-6.2481;.5433,-2.0962,-6.6466;1.8839,-5.0603,-4.1654;2.6877,-7.6342,-5.3093;.7911,-6.1235,-1.6211;.1053,-7.2296,-4.276;2.0491,-8.51,-2.6894;3.4664,-6.1563,-2.7858;4.7527,-4.5508,-4.6677;2.4107,-4.0176,-1.3925;3.5844,-10.5496,-2.2718;1.1364,-10.3914,-.6394;2.0346,.1822,-4.581;5.111,-4.5799,-1.9901;7.1373,-3.303,-.3828;3.548,-4.2182,-3.3771;6.7448,-6.4741,-.705;2.6686,-9.4898,-.7456;2.212,-7.8725,.0213;1.2839,-6.7705,-1.0423;4.2117,-2.4415,-2.6818;3.6931,-10.2718,.4865;6.286,-3.3562,-3.6708;6.2794,-.7802,-1.1753;1.2984,-1.5709,-2.3607;6.1313,-6.7924,-3.4912;.7648,-2.1667,-2.9903;5.1617,-1.338,-4.2207;4.639,-8.1651,-1.327;3.3633,-9.9596,-3.0253;4.5428,-.6889,-4.6237;3.0998,-4.5058,-6.1203;6.817,-2.7053,-3.1591;4.4089,-2.6734,-.0572;2.4443,-4.1152,-6.7324;3.9177,-5.9433,.0311;3.3349,.1773,-2.0717;5.2982,-6.5352,-1.7218;5.8917,-2.4932,-1.3504;2.873,-.8662,-3.4253;.7772,-3.5032,-5.5671;1.8321,-7.084,-3.8497;1.9512,-3.152,-1.5528;3.2405,-6.7268,.0393;3.414,-5.1864,-.3805;3.6455,-3.1293,-.538;1.3584,-5.2812,-1.5727;5.6822,-6.1161,-4.0697;/R:/0/N:20,41,43,44,40,42,18,13,14,21,24,35,36,17,26,37,2,3,4,6,8,28,38,19,31,27,33,15,39,12,11,9,5,16,23,1,10;7/E:(9,10,11)(12,13)(14,15)(17,18,19)(20,21)(24,25)(26,27)(28,29);/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,23.3,24.1,25.1,28.1,29.1,31.1,35.3,36.3,37.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">67</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52425238</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00436418</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">0.00103757</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">0.00436418</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00103757</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10296964</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">0.02227604</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="O"
                                 id="a1"
                                 x3="2.545631"
                                 y3="-2.783664"
                                 z3="-4.354476"/>
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                                 x3="-0.130753"
                                 y3="-2.979837"
                                 z3="-4.081017"/>
                           <atom elementType="O"
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                                 x3="-0.299684"
                                 y3="-4.771589"
                                 z3="-6.233869"/>
                           <atom elementType="O"
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                                 x3="0.554727"
                                 y3="-2.120725"
                                 z3="-6.68387"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.867337"
                                 y3="-5.056536"
                                 z3="-4.155492"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.666972"
                                 y3="-7.618272"
                                 z3="-5.303094"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.790698"
                                 y3="-6.124341"
                                 z3="-1.59225"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.088468"
                                 y3="-7.223884"
                                 z3="-4.251917"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.042792"
                                 y3="-8.511568"
                                 z3="-2.685812"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.42933"
                                 y3="-6.142979"
                                 z3="-2.744094"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.753688"
                                 y3="-4.573188"
                                 z3="-4.630124"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.39036"
                                 y3="-3.99621"
                                 z3="-1.377094"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.580119"
                                 y3="-10.56535"
                                 z3="-2.308311"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.162513"
                                 y3="-10.397076"
                                 z3="-0.64449"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.072134"
                                 y3="0.172776"
                                 z3="-4.637788"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.095151"
                                 y3="-4.578741"
                                 z3="-1.972925"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.122439"
                                 y3="-3.308801"
                                 z3="-0.369694"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.526835"
                                 y3="-4.214397"
                                 z3="-3.358542"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.728586"
                                 y3="-6.47742"
                                 z3="-0.70203"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.694204"
                                 y3="-9.495955"
                                 z3="-0.763511"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.238157"
                                 y3="-7.887023"
                                 z3="0.022031"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.295367"
                                 y3="-6.772053"
                                 z3="-1.026174"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.198793"
                                 y3="-2.445134"
                                 z3="-2.673941"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.738672"
                                 y3="-10.283564"
                                 z3="0.448219"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.275252"
                                 y3="-3.356345"
                                 z3="-3.654876"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.261585"
                                 y3="-0.781441"
                                 z3="-1.145918"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.314181"
                                 y3="-1.542679"
                                 z3="-2.388498"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.100858"
                                 y3="-6.748319"
                                 z3="-3.522525"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.782716"
                                 y3="-2.139908"
                                 z3="-3.018289"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.191905"
                                 y3="-1.365563"
                                 z3="-4.216953"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.653008"
                                 y3="-8.176094"
                                 z3="-1.37426"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.339498"
                                 y3="-9.979734"
                                 z3="-3.059025"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.579849"
                                 y3="-0.718276"
                                 z3="-4.633894"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.082318"
                                 y3="-4.540771"
                                 z3="-6.095192"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.798099"
                                 y3="-2.700269"
                                 z3="-3.140554"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.39236"
                                 y3="-2.67533"
                                 z3="-0.047206"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.444787"
                                 y3="-4.139705"
                                 z3="-6.719907"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.941761"
                                 y3="-5.968592"
                                 z3="0.05205"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.34606"
                                 y3="0.212185"
                                 z3="-2.119106"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.298821"
                                 y3="-6.533163"
                                 z3="-1.743518"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.877726"
                                 y3="-2.494486"
                                 z3="-1.334095"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.894508"
                                 y3="-0.856957"
                                 z3="-3.455538"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.778957"
                                 y3="-3.508233"
                                 z3="-5.576729"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.817676"
                                 y3="-7.080811"
                                 z3="-3.835324"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.92693"
                                 y3="-3.135433"
                                 z3="-1.552997"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.259463"
                                 y3="-6.748795"
                                 z3="0.052878"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.445067"
                                 y3="-5.208613"
                                 z3="-0.35092"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.626106"
                                 y3="-3.134246"
                                 z3="-0.527962"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.358561"
                                 y3="-5.278283"
                                 z3="-1.548679"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.68745"
                                 y3="-6.013107"
                                 z3="-4.065345"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5456,-2.7837,-4.3545;-.1308,-2.9798,-4.081;-.2997,-4.7716,-6.2339;.5547,-2.1207,-6.6839;1.8673,-5.0565,-4.1555;2.667,-7.6183,-5.3031;.7907,-6.1243,-1.5922;.0885,-7.2239,-4.2519;2.0428,-8.5116,-2.6858;3.4293,-6.143,-2.7441;4.7537,-4.5732,-4.6301;2.3904,-3.9962,-1.3771;3.5801,-10.5654,-2.3083;1.1625,-10.3971,-.6445;2.0721,.1728,-4.6378;5.0952,-4.5787,-1.9729;7.1224,-3.3088,-.3697;3.5268,-4.2144,-3.3585;6.7286,-6.4774,-.702;2.6942,-9.496,-.7635;2.2382,-7.887,.022;1.2954,-6.7721,-1.0262;4.1988,-2.4451,-2.6739;3.7387,-10.2836,.4482;6.2753,-3.3563,-3.6549;6.2616,-.7814,-1.1459;1.3142,-1.5427,-2.3885;6.1009,-6.7483,-3.5225;.7827,-2.1399,-3.0183;5.1919,-1.3656,-4.217;4.653,-8.1761,-1.3743;3.3395,-9.9797,-3.059;4.5798,-.7183,-4.6339;3.0823,-4.5408,-6.0952;6.7981,-2.7003,-3.1406;4.3924,-2.6753,-.0472;2.4448,-4.1397,-6.7199;3.9418,-5.9686,.052;3.3461,.2122,-2.1191;5.2988,-6.5332,-1.7435;5.8777,-2.4945,-1.3341;2.8945,-.857,-3.4555;.779,-3.5082,-5.5767;1.8177,-7.0808,-3.8353;1.9269,-3.1354,-1.553;3.2595,-6.7488,.0529;3.4451,-5.2086,-.3509;3.6261,-3.1342,-.528;1.3586,-5.2783,-1.5487;5.6875,-6.0131,-4.0653;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">68</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52438769</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00522419</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">0.00125140</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">0.00522419</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125140</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03571793</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">0.00554736</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="O"
                                 id="a1"
                                 x3="2.542975"
                                 y3="-2.7817"
                                 z3="-4.35246"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.131639"
                                 y3="-2.988809"
                                 z3="-4.078743"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.303999"
                                 y3="-4.773497"
                                 z3="-6.239471"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.543322"
                                 y3="-2.117903"
                                 z3="-6.675038"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.868038"
                                 y3="-5.056323"
                                 z3="-4.155206"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.665192"
                                 y3="-7.622142"
                                 z3="-5.302314"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.794986"
                                 y3="-6.125174"
                                 z3="-1.590938"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.087803"
                                 y3="-7.220045"
                                 z3="-4.248481"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.041454"
                                 y3="-8.51279"
                                 z3="-2.684295"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.43496"
                                 y3="-6.143127"
                                 z3="-2.752672"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.751659"
                                 y3="-4.56231"
                                 z3="-4.635807"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.391348"
                                 y3="-3.993233"
                                 z3="-1.375331"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.583473"
                                 y3="-10.563607"
                                 z3="-2.310883"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.166376"
                                 y3="-10.404772"
                                 z3="-0.646359"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.074371"
                                 y3="0.170257"
                                 z3="-4.64672"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.09174"
                                 y3="-4.579172"
                                 z3="-1.970179"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.122364"
                                 y3="-3.308642"
                                 z3="-0.370259"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.527261"
                                 y3="-4.213952"
                                 z3="-3.360163"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.73022"
                                 y3="-6.47236"
                                 z3="-0.700854"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.694723"
                                 y3="-9.497652"
                                 z3="-0.765203"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.233272"
                                 y3="-7.891179"
                                 z3="0.024018"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.295725"
                                 y3="-6.775445"
                                 z3="-1.023329"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.199805"
                                 y3="-2.445036"
                                 z3="-2.676788"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.741277"
                                 y3="-10.283269"
                                 z3="0.446402"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.273286"
                                 y3="-3.357557"
                                 z3="-3.65509"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.263642"
                                 y3="-0.780099"
                                 z3="-1.147208"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.314828"
                                 y3="-1.539021"
                                 z3="-2.389234"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.109897"
                                 y3="-6.759197"
                                 z3="-3.511701"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.785997"
                                 y3="-2.139138"
                                 z3="-3.017132"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.19687"
                                 y3="-1.364722"
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                           <atom elementType="O"
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                                 x3="4.649891"
                                 y3="-8.175318"
                                 z3="-1.368535"/>
                           <atom elementType="H"
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                                 x3="3.342271"
                                 y3="-9.979704"
                                 z3="-3.062516"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.585716"
                                 y3="-0.717706"
                                 z3="-4.632634"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.096409"
                                 y3="-4.505053"
                                 z3="-6.093915"/>
                           <atom elementType="O"
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                                 x3="6.797202"
                                 y3="-2.701976"
                                 z3="-3.141276"/>
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                                 id="a36"
                                 x3="4.392357"
                                 y3="-2.672076"
                                 z3="-0.050937"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.442401"
                                 y3="-4.133673"
                                 z3="-6.720089"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.936899"
                                 y3="-5.969224"
                                 z3="0.054537"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.343263"
                                 y3="0.214768"
                                 z3="-2.124536"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.297795"
                                 y3="-6.533046"
                                 z3="-1.737502"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.878671"
                                 y3="-2.493008"
                                 z3="-1.33496"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.895927"
                                 y3="-0.856237"
                                 z3="-3.461311"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.77474"
                                 y3="-3.512337"
                                 z3="-5.577945"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.817902"
                                 y3="-7.080967"
                                 z3="-3.834751"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.923615"
                                 y3="-3.135144"
                                 z3="-1.554142"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.256082"
                                 y3="-6.750902"
                                 z3="0.053778"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.43938"
                                 y3="-5.208445"
                                 z3="-0.347768"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.625458"
                                 y3="-3.131284"
                                 z3="-0.53088"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.363875"
                                 y3="-5.279406"
                                 z3="-1.544675"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.676967"
                                 y3="-6.046147"
                                 z3="-4.06739"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">69</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52440593</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00475154</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">0.00106986</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">0.00475154</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00106986</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02823096</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">0.00789313</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="O"
                                 id="a1"
                                 x3="2.543386"
                                 y3="-2.782941"
                                 z3="-4.355102"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.133642"
                                 y3="-2.980518"
                                 z3="-4.090454"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.304056"
                                 y3="-4.775188"
                                 z3="-6.243795"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.550503"
                                 y3="-2.123937"
                                 z3="-6.688372"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.861385"
                                 y3="-5.052544"
                                 z3="-4.148233"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.651104"
                                 y3="-7.61968"
                                 z3="-5.297816"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.795536"
                                 y3="-6.12192"
                                 z3="-1.571535"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.078399"
                                 y3="-7.212277"
                                 z3="-4.228596"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.036275"
                                 y3="-8.514993"
                                 z3="-2.680869"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.424686"
                                 y3="-6.142191"
                                 z3="-2.746244"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.749211"
                                 y3="-4.566625"
                                 z3="-4.628289"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.393425"
                                 y3="-3.986449"
                                 z3="-1.373323"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.5834"
                                 y3="-10.562346"
                                 z3="-2.325356"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.177299"
                                 y3="-10.417268"
                                 z3="-0.643218"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.082212"
                                 y3="0.164258"
                                 z3="-4.668443"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.081876"
                                 y3="-4.579879"
                                 z3="-1.962875"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.111542"
                                 y3="-3.3104"
                                 z3="-0.359172"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.520831"
                                 y3="-4.212536"
                                 z3="-3.355936"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.731479"
                                 y3="-6.478045"
                                 z3="-0.708037"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.702088"
                                 y3="-9.505047"
                                 z3="-0.771522"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.241066"
                                 y3="-7.901999"
                                 z3="0.025976"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.298672"
                                 y3="-6.775938"
                                 z3="-1.009731"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.197866"
                                 y3="-2.442084"
                                 z3="-2.676342"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.75839"
                                 y3="-10.29054"
                                 z3="0.432253"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.269437"
                                 y3="-3.36461"
                                 z3="-3.644147"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.263243"
                                 y3="-0.78058"
                                 z3="-1.143763"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.317866"
                                 y3="-1.529237"
                                 z3="-2.397669"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.10384"
                                 y3="-6.743721"
                                 z3="-3.520658"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.787123"
                                 y3="-2.129156"
                                 z3="-3.024041"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.205313"
                                 y3="-1.370325"
                                 z3="-4.209219"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.649144"
                                 y3="-8.176549"
                                 z3="-1.383377"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.339347"
                                 y3="-9.977245"
                                 z3="-3.074828"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.596792"
                                 y3="-0.723875"
                                 z3="-4.632881"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.104578"
                                 y3="-4.506502"
                                 z3="-6.093171"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.795618"
                                 y3="-2.707986"
                                 z3="-3.133889"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.381349"
                                 y3="-2.667616"
                                 z3="-0.052591"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.447002"
                                 y3="-4.141873"
                                 z3="-6.719329"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.943631"
                                 y3="-5.980064"
                                 z3="0.061269"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.34268"
                                 y3="0.224768"
                                 z3="-2.139561"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.297951"
                                 y3="-6.532849"
                                 z3="-1.742611"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.872704"
                                 y3="-2.492454"
                                 z3="-1.328527"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.900006"
                                 y3="-0.853157"
                                 z3="-3.472578"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.775705"
                                 y3="-3.513871"
                                 z3="-5.584448"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.81158"
                                 y3="-7.077836"
                                 z3="-3.82659"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.926653"
                                 y3="-3.128468"
                                 z3="-1.553105"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.261204"
                                 y3="-6.761207"
                                 z3="0.054615"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.447588"
                                 y3="-5.216646"
                                 z3="-0.337033"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.614287"
                                 y3="-3.126244"
                                 z3="-0.534999"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.364759"
                                 y3="-5.282192"
                                 z3="-1.529015"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.67571"
                                 y3="-6.017916"
                                 z3="-4.065474"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5434,-2.7829,-4.3551;-.1336,-2.9805,-4.0905;-.3041,-4.7752,-6.2438;.5505,-2.1239,-6.6884;1.8614,-5.0525,-4.1482;2.6511,-7.6197,-5.2978;.7955,-6.1219,-1.5715;.0784,-7.2123,-4.2286;2.0363,-8.515,-2.6809;3.4247,-6.1422,-2.7462;4.7492,-4.5666,-4.6283;2.3934,-3.9864,-1.3733;3.5834,-10.5623,-2.3254;1.1773,-10.4173,-.6432;2.0822,.1643,-4.6684;5.0819,-4.5799,-1.9629;7.1115,-3.3104,-.3592;3.5208,-4.2125,-3.3559;6.7315,-6.478,-.708;2.7021,-9.505,-.7715;2.2411,-7.902,.026;1.2987,-6.7759,-1.0097;4.1979,-2.4421,-2.6763;3.7584,-10.2905,.4323;6.2694,-3.3646,-3.6441;6.2632,-.7806,-1.1438;1.3179,-1.5292,-2.3977;6.1038,-6.7437,-3.5207;.7871,-2.1292,-3.024;5.2053,-1.3703,-4.2092;4.6491,-8.1765,-1.3834;3.3393,-9.9772,-3.0748;4.5968,-.7239,-4.6329;3.1046,-4.5065,-6.0932;6.7956,-2.708,-3.1339;4.3813,-2.6676,-.0526;2.447,-4.1419,-6.7193;3.9436,-5.9801,.0613;3.3427,.2248,-2.1396;5.298,-6.5328,-1.7426;5.8727,-2.4925,-1.3285;2.9,-.8532,-3.4726;.7757,-3.5139,-5.5844;1.8116,-7.0778,-3.8266;1.9267,-3.1285,-1.5531;3.2612,-6.7612,.0546;3.4476,-5.2166,-.337;3.6143,-3.1262,-.535;1.3648,-5.2822,-1.529;5.6757,-6.0179,-4.0655;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">70</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52448443</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00392841</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">0.00097999</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">0.00392841</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097999</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02618953</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">0.00693075</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="O"
                                 id="a1"
                                 x3="2.542803"
                                 y3="-2.782077"
                                 z3="-4.355753"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.137409"
                                 y3="-2.98281"
                                 z3="-4.093458"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.310309"
                                 y3="-4.777086"
                                 z3="-6.248953"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.546163"
                                 y3="-2.125357"
                                 z3="-6.68871"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.856905"
                                 y3="-5.048362"
                                 z3="-4.143375"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.643835"
                                 y3="-7.616687"
                                 z3="-5.294686"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.798071"
                                 y3="-6.1267"
                                 z3="-1.558416"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.072795"
                                 y3="-7.203675"
                                 z3="-4.217452"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.030759"
                                 y3="-8.517989"
                                 z3="-2.678745"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.421548"
                                 y3="-6.141909"
                                 z3="-2.746273"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.747015"
                                 y3="-4.559052"
                                 z3="-4.626858"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.387397"
                                 y3="-3.980581"
                                 z3="-1.37082"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.588313"
                                 y3="-10.556895"
                                 z3="-2.337083"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.188927"
                                 y3="-10.432677"
                                 z3="-0.643056"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.095188"
                                 y3="0.158369"
                                 z3="-4.694632"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.07188"
                                 y3="-4.580535"
                                 z3="-1.956539"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.109347"
                                 y3="-3.311669"
                                 z3="-0.354841"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.516252"
                                 y3="-4.210487"
                                 z3="-3.354603"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.732843"
                                 y3="-6.477039"
                                 z3="-0.707942"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.707206"
                                 y3="-9.509598"
                                 z3="-0.778614"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.241882"
                                 y3="-7.91098"
                                 z3="0.026094"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.303306"
                                 y3="-6.783998"
                                 z3="-1.002041"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.194396"
                                 y3="-2.438774"
                                 z3="-2.673896"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.770989"
                                 y3="-10.293062"
                                 z3="0.420985"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.261114"
                                 y3="-3.372523"
                                 z3="-3.636797"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.26917"
                                 y3="-0.781046"
                                 z3="-1.14632"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.317982"
                                 y3="-1.514805"
                                 z3="-2.407551"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.112986"
                                 y3="-6.737841"
                                 z3="-3.515147"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.78493"
                                 y3="-2.11578"
                                 z3="-3.029665"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.217438"
                                 y3="-1.375655"
                                 z3="-4.199064"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.643072"
                                 y3="-8.173493"
                                 z3="-1.389547"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.347053"
                                 y3="-9.970021"
                                 z3="-3.085901"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.612007"
                                 y3="-0.730465"
                                 z3="-4.629266"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.115918"
                                 y3="-4.487145"
                                 z3="-6.091715"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.791944"
                                 y3="-2.714132"
                                 z3="-3.133021"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.380326"
                                 y3="-2.665347"
                                 z3="-0.052429"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.445532"
                                 y3="-4.145404"
                                 z3="-6.717465"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.942285"
                                 y3="-5.985672"
                                 z3="0.069893"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.341944"
                                 y3="0.232892"
                                 z3="-2.154618"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.298768"
                                 y3="-6.530782"
                                 z3="-1.740226"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.871764"
                                 y3="-2.49179"
                                 z3="-1.3241"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.905172"
                                 y3="-0.850458"
                                 z3="-3.48595"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.769522"
                                 y3="-3.517601"
                                 z3="-5.58749"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.80783"
                                 y3="-7.076016"
                                 z3="-3.821456"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.916276"
                                 y3="-3.126854"
                                 z3="-1.556921"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.26005"
                                 y3="-6.767403"
                                 z3="0.054824"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.447293"
                                 y3="-5.220751"
                                 z3="-0.326123"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.61298"
                                 y3="-3.124567"
                                 z3="-0.536471"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.370339"
                                 y3="-5.286085"
                                 z3="-1.512375"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.66425"
                                 y3="-6.030126"
                                 z3="-4.068082"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5428,-2.7821,-4.3558;-.1374,-2.9828,-4.0935;-.3103,-4.7771,-6.249;.5462,-2.1254,-6.6887;1.8569,-5.0484,-4.1434;2.6438,-7.6167,-5.2947;.7981,-6.1267,-1.5584;.0728,-7.2037,-4.2175;2.0308,-8.518,-2.6787;3.4215,-6.1419,-2.7463;4.747,-4.5591,-4.6269;2.3874,-3.9806,-1.3708;3.5883,-10.5569,-2.3371;1.1889,-10.4327,-.6431;2.0952,.1584,-4.6946;5.0719,-4.5805,-1.9565;7.1093,-3.3117,-.3548;3.5163,-4.2105,-3.3546;6.7328,-6.477,-.7079;2.7072,-9.5096,-.7786;2.2419,-7.911,.0261;1.3033,-6.784,-1.002;4.1944,-2.4388,-2.6739;3.771,-10.2931,.421;6.2611,-3.3725,-3.6368;6.2692,-.781,-1.1463;1.318,-1.5148,-2.4076;6.113,-6.7378,-3.5151;.7849,-2.1158,-3.0297;5.2174,-1.3757,-4.1991;4.6431,-8.1735,-1.3895;3.3471,-9.97,-3.0859;4.612,-.7305,-4.6293;3.1159,-4.4871,-6.0917;6.7919,-2.7141,-3.133;4.3803,-2.6653,-.0524;2.4455,-4.1454,-6.7175;3.9423,-5.9857,.0699;3.3419,.2329,-2.1546;5.2988,-6.5308,-1.7402;5.8718,-2.4918,-1.3241;2.9052,-.8505,-3.4859;.7695,-3.5176,-5.5875;1.8078,-7.076,-3.8215;1.9163,-3.1269,-1.5569;3.2601,-6.7674,.0548;3.4473,-5.2208,-.3261;3.613,-3.1246,-.5365;1.3703,-5.2861,-1.5124;5.6643,-6.0301,-4.0681;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">71</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52454979</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00231499</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">0.00067687</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">0.00231499</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067687</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02857491</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">0.00721772</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="O"
                                 id="a1"
                                 x3="2.544533"
                                 y3="-2.783111"
                                 z3="-4.360096"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.138578"
                                 y3="-2.973519"
                                 z3="-4.099312"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.314434"
                                 y3="-4.778518"
                                 z3="-6.245845"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.5471"
                                 y3="-2.129578"
                                 z3="-6.696795"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.850256"
                                 y3="-5.045374"
                                 z3="-4.137477"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.635029"
                                 y3="-7.612611"
                                 z3="-5.291955"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.798442"
                                 y3="-6.128215"
                                 z3="-1.543563"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.067172"
                                 y3="-7.197166"
                                 z3="-4.209338"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.027025"
                                 y3="-8.519128"
                                 z3="-2.67721"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.412998"
                                 y3="-6.140289"
                                 z3="-2.738303"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.745342"
                                 y3="-4.565175"
                                 z3="-4.617872"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.381415"
                                 y3="-3.97362"
                                 z3="-1.367904"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.59014"
                                 y3="-10.555734"
                                 z3="-2.351102"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.199937"
                                 y3="-10.442051"
                                 z3="-0.644454"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.110583"
                                 y3="0.154369"
                                 z3="-4.715273"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.06557"
                                 y3="-4.580554"
                                 z3="-1.94996"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.103933"
                                 y3="-3.311633"
                                 z3="-0.348093"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.509957"
                                 y3="-4.209168"
                                 z3="-3.350536"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.732263"
                                 y3="-6.481965"
                                 z3="-0.708489"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.714815"
                                 y3="-9.514108"
                                 z3="-0.785663"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.249636"
                                 y3="-7.919288"
                                 z3="0.027155"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.30555"
                                 y3="-6.789418"
                                 z3="-0.993727"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.190193"
                                 y3="-2.437183"
                                 z3="-2.671762"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.786731"
                                 y3="-10.299063"
                                 z3="0.405828"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.257182"
                                 y3="-3.377307"
                                 z3="-3.628339"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.266705"
                                 y3="-0.781732"
                                 z3="-1.144085"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.321361"
                                 y3="-1.503014"
                                 z3="-2.4195"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.109482"
                                 y3="-6.721431"
                                 z3="-3.519773"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.787693"
                                 y3="-2.104371"
                                 z3="-3.040164"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.227799"
                                 y3="-1.384054"
                                 z3="-4.194073"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.643206"
                                 y3="-8.173406"
                                 z3="-1.401718"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.346256"
                                 y3="-9.966977"
                                 z3="-3.09747"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.625199"
                                 y3="-0.740738"
                                 z3="-4.631594"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.11079"
                                 y3="-4.499513"
                                 z3="-6.089218"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.787775"
                                 y3="-2.716372"
                                 z3="-3.127658"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.373527"
                                 y3="-2.664566"
                                 z3="-0.049386"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.442793"
                                 y3="-4.155082"
                                 z3="-6.716106"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.945925"
                                 y3="-5.992855"
                                 z3="0.076978"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.348258"
                                 y3="0.24264"
                                 z3="-2.170526"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.299653"
                                 y3="-6.528838"
                                 z3="-1.743289"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.866926"
                                 y3="-2.492137"
                                 z3="-1.317913"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.913432"
                                 y3="-0.848133"
                                 z3="-3.496595"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.767097"
                                 y3="-3.517801"
                                 z3="-5.590062"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.803312"
                                 y3="-7.074402"
                                 z3="-3.815818"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.909349"
                                 y3="-3.121595"
                                 z3="-1.559774"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.26325"
                                 y3="-6.774797"
                                 z3="0.057989"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.453076"
                                 y3="-5.227113"
                                 z3="-0.316923"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.604847"
                                 y3="-3.124043"
                                 z3="-0.533074"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.370525"
                                 y3="-5.287212"
                                 z3="-1.4985"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.66702"
                                 y3="-6.001551"
                                 z3="-4.064311"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5445,-2.7831,-4.3601;-.1386,-2.9735,-4.0993;-.3144,-4.7785,-6.2458;.5471,-2.1296,-6.6968;1.8503,-5.0454,-4.1375;2.635,-7.6126,-5.292;.7984,-6.1282,-1.5436;.0672,-7.1972,-4.2093;2.027,-8.5191,-2.6772;3.413,-6.1403,-2.7383;4.7453,-4.5652,-4.6179;2.3814,-3.9736,-1.3679;3.5901,-10.5557,-2.3511;1.1999,-10.4421,-.6445;2.1106,.1544,-4.7153;5.0656,-4.5806,-1.95;7.1039,-3.3116,-.3481;3.51,-4.2092,-3.3505;6.7323,-6.482,-.7085;2.7148,-9.5141,-.7857;2.2496,-7.9193,.0272;1.3055,-6.7894,-.9937;4.1902,-2.4372,-2.6718;3.7867,-10.2991,.4058;6.2572,-3.3773,-3.6283;6.2667,-.7817,-1.1441;1.3214,-1.503,-2.4195;6.1095,-6.7214,-3.5198;.7877,-2.1044,-3.0402;5.2278,-1.3841,-4.1941;4.6432,-8.1734,-1.4017;3.3463,-9.967,-3.0975;4.6252,-.7407,-4.6316;3.1108,-4.4995,-6.0892;6.7878,-2.7164,-3.1277;4.3735,-2.6646,-.0494;2.4428,-4.1551,-6.7161;3.9459,-5.9929,.077;3.3483,.2426,-2.1705;5.2997,-6.5288,-1.7433;5.8669,-2.4921,-1.3179;2.9134,-.8481,-3.4966;.7671,-3.5178,-5.5901;1.8033,-7.0744,-3.8158;1.9093,-3.1216,-1.5598;3.2633,-6.7748,.058;3.4531,-5.2271,-.3169;3.6048,-3.124,-.5331;1.3705,-5.2872,-1.4985;5.667,-6.0016,-4.0643;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">72</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52458462</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00223223</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">0.00059676</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">0.00223223</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059676</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01577223</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">0.00505860</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="O"
                                 id="a1"
                                 x3="2.546565"
                                 y3="-2.782829"
                                 z3="-4.364023"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.139049"
                                 y3="-2.965952"
                                 z3="-4.104605"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.318118"
                                 y3="-4.776808"
                                 z3="-6.245944"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.553036"
                                 y3="-2.131578"
                                 z3="-6.703935"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.845984"
                                 y3="-5.042677"
                                 z3="-4.133564"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.627295"
                                 y3="-7.6106"
                                 z3="-5.291551"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.797762"
                                 y3="-6.130818"
                                 z3="-1.532186"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.062617"
                                 y3="-7.193055"
                                 z3="-4.202357"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.023387"
                                 y3="-8.518488"
                                 z3="-2.676043"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.408139"
                                 y3="-6.140379"
                                 z3="-2.735119"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.743644"
                                 y3="-4.568186"
                                 z3="-4.613008"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.37616"
                                 y3="-3.970599"
                                 z3="-1.366477"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.591319"
                                 y3="-10.552644"
                                 z3="-2.360848"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.208072"
                                 y3="-10.446805"
                                 z3="-0.64498"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.122057"
                                 y3="0.153395"
                                 z3="-4.726898"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.062488"
                                 y3="-4.581127"
                                 z3="-1.946505"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.099362"
                                 y3="-3.312636"
                                 z3="-0.343133"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.505506"
                                 y3="-4.208239"
                                 z3="-3.348784"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.734699"
                                 y3="-6.488204"
                                 z3="-0.71022"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.720328"
                                 y3="-9.515264"
                                 z3="-0.790438"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.256037"
                                 y3="-7.92309"
                                 z3="0.028243"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.309533"
                                 y3="-6.79321"
                                 z3="-0.98829"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.186073"
                                 y3="-2.436009"
                                 z3="-2.669513"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.798342"
                                 y3="-10.302375"
                                 z3="0.393961"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.25571"
                                 y3="-3.380213"
                                 z3="-3.622122"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.265069"
                                 y3="-0.783203"
                                 z3="-1.141427"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.32122"
                                 y3="-1.494052"
                                 z3="-2.427798"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.108647"
                                 y3="-6.710768"
                                 z3="-3.521892"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.78808"
                                 y3="-2.096847"
                                 z3="-3.046713"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.23459"
                                 y3="-1.387356"
                                 z3="-4.191598"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.643857"
                                 y3="-8.17297"
                                 z3="-1.408239"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.346074"
                                 y3="-9.961694"
                                 z3="-3.1050"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.633044"
                                 y3="-0.745773"
                                 z3="-4.633631"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.103493"
                                 y3="-4.515285"
                                 z3="-6.08724"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.785624"
                                 y3="-2.717585"
                                 z3="-3.122954"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.367542"
                                 y3="-2.666046"
                                 z3="-0.046584"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.440126"
                                 y3="-4.165618"
                                 z3="-6.716054"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.949465"
                                 y3="-5.996592"
                                 z3="0.083152"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.35158"
                                 y3="0.248084"
                                 z3="-2.17931"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.301222"
                                 y3="-6.527605"
                                 z3="-1.744585"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.862729"
                                 y3="-2.493117"
                                 z3="-1.312721"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.918965"
                                 y3="-0.847169"
                                 z3="-3.502584"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.765561"
                                 y3="-3.516958"
                                 z3="-5.592612"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.800265"
                                 y3="-7.072956"
                                 z3="-3.812702"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.904214"
                                 y3="-3.11969"
                                 z3="-1.562075"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.266059"
                                 y3="-6.777829"
                                 z3="0.0621"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.459186"
                                 y3="-5.229902"
                                 z3="-0.310039"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.597715"
                                 y3="-3.123326"
                                 z3="-0.532119"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.36894"
                                 y3="-5.289424"
                                 z3="-1.488549"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.667832"
                                 y3="-5.986428"
                                 z3="-4.063138"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5466,-2.7828,-4.364;-.139,-2.966,-4.1046;-.3181,-4.7768,-6.2459;.553,-2.1316,-6.7039;1.846,-5.0427,-4.1336;2.6273,-7.6106,-5.2916;.7978,-6.1308,-1.5322;.0626,-7.1931,-4.2024;2.0234,-8.5185,-2.676;3.4081,-6.1404,-2.7351;4.7436,-4.5682,-4.613;2.3762,-3.9706,-1.3665;3.5913,-10.5526,-2.3608;1.2081,-10.4468,-.645;2.1221,.1534,-4.7269;5.0625,-4.5811,-1.9465;7.0994,-3.3126,-.3431;3.5055,-4.2082,-3.3488;6.7347,-6.4882,-.7102;2.7203,-9.5153,-.7904;2.256,-7.9231,.0282;1.3095,-6.7932,-.9883;4.1861,-2.436,-2.6695;3.7983,-10.3024,.394;6.2557,-3.3802,-3.6221;6.2651,-.7832,-1.1414;1.3212,-1.4941,-2.4278;6.1086,-6.7108,-3.5219;.7881,-2.0968,-3.0467;5.2346,-1.3874,-4.1916;4.6439,-8.173,-1.4082;3.3461,-9.9617,-3.105;4.633,-.7458,-4.6336;3.1035,-4.5153,-6.0872;6.7856,-2.7176,-3.123;4.3675,-2.666,-.0466;2.4401,-4.1656,-6.7161;3.9495,-5.9966,.0832;3.3516,.2481,-2.1793;5.3012,-6.5276,-1.7446;5.8627,-2.4931,-1.3127;2.919,-.8472,-3.5026;.7656,-3.517,-5.5926;1.8003,-7.073,-3.8127;1.9042,-3.1197,-1.5621;3.2661,-6.7778,.0621;3.4592,-5.2299,-.31;3.5977,-3.1233,-.5321;1.3689,-5.2894,-1.4885;5.6678,-5.9864,-4.0631;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">73</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52459754</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00196259</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">0.00052257</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">0.00196259</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052257</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01768299</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">0.00498715</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="O"
                                 id="a1"
                                 x3="2.548665"
                                 y3="-2.781106"
                                 z3="-4.369073"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.13902"
                                 y3="-2.960408"
                                 z3="-4.107431"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.325668"
                                 y3="-4.770791"
                                 z3="-6.247235"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.557606"
                                 y3="-2.129833"
                                 z3="-6.707516"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.842133"
                                 y3="-5.040603"
                                 z3="-4.130579"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.623716"
                                 y3="-7.611391"
                                 z3="-5.292365"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.796126"
                                 y3="-6.132897"
                                 z3="-1.524104"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.061224"
                                 y3="-7.188777"
                                 z3="-4.19998"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.02124"
                                 y3="-8.515998"
                                 z3="-2.674584"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.407713"
                                 y3="-6.140902"
                                 z3="-2.737648"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.740573"
                                 y3="-4.569344"
                                 z3="-4.611492"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.371817"
                                 y3="-3.969379"
                                 z3="-1.366724"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.592524"
                                 y3="-10.550139"
                                 z3="-2.367131"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.21685"
                                 y3="-10.447449"
                                 z3="-0.642763"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.134425"
                                 y3="0.154787"
                                 z3="-4.734421"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.061767"
                                 y3="-4.582275"
                                 z3="-1.944398"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.090484"
                                 y3="-3.311923"
                                 z3="-0.332774"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.501727"
                                 y3="-4.207443"
                                 z3="-3.349103"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.742285"
                                 y3="-6.496832"
                                 z3="-0.71724"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.72643"
                                 y3="-9.512187"
                                 z3="-0.792842"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.263905"
                                 y3="-7.92173"
                                 z3="0.030308"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.312285"
                                 y3="-6.795694"
                                 z3="-0.984944"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.181101"
                                 y3="-2.43595"
                                 z3="-2.667629"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.81036"
                                 y3="-10.300054"
                                 z3="0.385522"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.256904"
                                 y3="-3.381461"
                                 z3="-3.613874"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.257456"
                                 y3="-0.78477"
                                 z3="-1.136287"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.321371"
                                 y3="-1.485841"
                                 z3="-2.434667"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.108056"
                                 y3="-6.705299"
                                 z3="-3.524535"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.790377"
                                 y3="-2.090525"
                                 z3="-3.052402"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.2417"
                                 y3="-1.391918"
                                 z3="-4.189723"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.646393"
                                 y3="-8.172706"
                                 z3="-1.411608"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.343708"
                                 y3="-9.958921"
                                 z3="-3.109825"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.641223"
                                 y3="-0.752099"
                                 z3="-4.636034"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.091229"
                                 y3="-4.532968"
                                 z3="-6.085923"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.78388"
                                 y3="-2.717366"
                                 z3="-3.114065"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.357104"
                                 y3="-2.670618"
                                 z3="-0.042647"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.433745"
                                 y3="-4.176519"
                                 z3="-6.716813"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.955678"
                                 y3="-5.997802"
                                 z3="0.087042"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.356799"
                                 y3="0.251703"
                                 z3="-2.185909"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.30455"
                                 y3="-6.526916"
                                 z3="-1.746343"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.855103"
                                 y3="-2.494683"
                                 z3="-1.305443"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.925456"
                                 y3="-0.846903"
                                 z3="-3.50698"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.762955"
                                 y3="-3.514843"
                                 z3="-5.594821"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.799647"
                                 y3="-7.071884"
                                 z3="-3.812663"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.900767"
                                 y3="-3.119044"
                                 z3="-1.565728"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.270518"
                                 y3="-6.778169"
                                 z3="0.067408"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.468016"
                                 y3="-5.230323"
                                 z3="-0.306433"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.5871"
                                 y3="-3.126722"
                                 z3="-0.530028"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.365278"
                                 y3="-5.290293"
                                 z3="-1.482848"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.662762"
                                 y3="-5.983291"
                                 z3="-4.065355"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5487,-2.7811,-4.3691;-.139,-2.9604,-4.1074;-.3257,-4.7708,-6.2472;.5576,-2.1298,-6.7075;1.8421,-5.0406,-4.1306;2.6237,-7.6114,-5.2924;.7961,-6.1329,-1.5241;.0612,-7.1888,-4.2;2.0212,-8.516,-2.6746;3.4077,-6.1409,-2.7376;4.7406,-4.5693,-4.6115;2.3718,-3.9694,-1.3667;3.5925,-10.5501,-2.3671;1.2168,-10.4474,-.6428;2.1344,.1548,-4.7344;5.0618,-4.5823,-1.9444;7.0905,-3.3119,-.3328;3.5017,-4.2074,-3.3491;6.7423,-6.4968,-.7172;2.7264,-9.5122,-.7928;2.2639,-7.9217,.0303;1.3123,-6.7957,-.9849;4.1811,-2.436,-2.6676;3.8104,-10.3001,.3855;6.2569,-3.3815,-3.6139;6.2575,-.7848,-1.1363;1.3214,-1.4858,-2.4347;6.1081,-6.7053,-3.5245;.7904,-2.0905,-3.0524;5.2417,-1.3919,-4.1897;4.6464,-8.1727,-1.4116;3.3437,-9.9589,-3.1098;4.6412,-.7521,-4.636;3.0912,-4.533,-6.0859;6.7839,-2.7174,-3.1141;4.3571,-2.6706,-.0426;2.4337,-4.1765,-6.7168;3.9557,-5.9978,.087;3.3568,.2517,-2.1859;5.3045,-6.5269,-1.7463;5.8551,-2.4947,-1.3054;2.9255,-.8469,-3.507;.763,-3.5148,-5.5948;1.7996,-7.0719,-3.8127;1.9008,-3.119,-1.5657;3.2705,-6.7782,.0674;3.468,-5.2303,-.3064;3.5871,-3.1267,-.53;1.3653,-5.2903,-1.4828;5.6628,-5.9833,-4.0654;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">74</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52471452</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00232300</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">0.00050173</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">0.00232300</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050173</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00935425</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">0.00322310</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="O"
                                 id="a1"
                                 x3="2.548761"
                                 y3="-2.780394"
                                 z3="-4.372141"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.139005"
                                 y3="-2.959025"
                                 z3="-4.107123"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.332844"
                                 y3="-4.765354"
                                 z3="-6.248479"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.560138"
                                 y3="-2.127548"
                                 z3="-6.708078"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.840006"
                                 y3="-5.039944"
                                 z3="-4.129182"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.624249"
                                 y3="-7.613577"
                                 z3="-5.292236"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.793897"
                                 y3="-6.133072"
                                 z3="-1.520189"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.061658"
                                 y3="-7.186469"
                                 z3="-4.20052"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.019538"
                                 y3="-8.514495"
                                 z3="-2.673444"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.408195"
                                 y3="-6.140897"
                                 z3="-2.740794"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.738557"
                                 y3="-4.569863"
                                 z3="-4.611384"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.368214"
                                 y3="-3.969416"
                                 z3="-1.367821"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.592014"
                                 y3="-10.549456"
                                 z3="-2.37187"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.222989"
                                 y3="-10.44807"
                                 z3="-0.640145"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.142909"
                                 y3="0.154531"
                                 z3="-4.739683"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.061803"
                                 y3="-4.582231"
                                 z3="-1.943684"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.084042"
                                 y3="-3.311718"
                                 z3="-0.325711"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.499418"
                                 y3="-4.207355"
                                 z3="-3.349984"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.74684"
                                 y3="-6.501006"
                                 z3="-0.71984"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.730783"
                                 y3="-9.510459"
                                 z3="-0.793923"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.268415"
                                 y3="-7.92096"
                                 z3="0.030936"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.314105"
                                 y3="-6.793935"
                                 z3="-0.982775"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.177633"
                                 y3="-2.436653"
                                 z3="-2.666774"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.818725"
                                 y3="-10.298067"
                                 z3="0.38071"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.25924"
                                 y3="-3.383168"
                                 z3="-3.608211"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.25226"
                                 y3="-0.785495"
                                 z3="-1.131934"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.322076"
                                 y3="-1.480499"
                                 z3="-2.437466"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.110216"
                                 y3="-6.702029"
                                 z3="-3.52418"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.791591"
                                 y3="-2.086911"
                                 z3="-3.053714"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.247028"
                                 y3="-1.395411"
                                 z3="-4.189431"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.649835"
                                 y3="-8.17284"
                                 z3="-1.413739"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.338149"
                                 y3="-9.959455"
                                 z3="-3.113832"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.646662"
                                 y3="-0.757005"
                                 z3="-4.637853"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.081875"
                                 y3="-4.541503"
                                 z3="-6.083372"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.782157"
                                 y3="-2.716189"
                                 z3="-3.108094"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.350329"
                                 y3="-2.672142"
                                 z3="-0.040974"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.42837"
                                 y3="-4.182942"
                                 z3="-6.7172"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.959807"
                                 y3="-5.998762"
                                 z3="0.088965"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.359775"
                                 y3="0.253603"
                                 z3="-2.189787"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.307347"
                                 y3="-6.525993"
                                 z3="-1.746369"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.850154"
                                 y3="-2.495433"
                                 z3="-1.301138"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.92942"
                                 y3="-0.847393"
                                 z3="-3.509178"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.760571"
                                 y3="-3.513431"
                                 z3="-5.595872"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.800103"
                                 y3="-7.07187"
                                 z3="-3.813279"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.899541"
                                 y3="-3.118664"
                                 z3="-1.56892"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.273026"
                                 y3="-6.7783"
                                 z3="0.070335"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.473558"
                                 y3="-5.230424"
                                 z3="-0.304184"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.580669"
                                 y3="-3.127276"
                                 z3="-0.530472"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.361781"
                                 y3="-5.289813"
                                 z3="-1.481256"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.661467"
                                 y3="-5.983718"
                                 z3="-4.067361"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5488,-2.7804,-4.3721;-.139,-2.959,-4.1071;-.3328,-4.7654,-6.2485;.5601,-2.1275,-6.7081;1.84,-5.0399,-4.1292;2.6242,-7.6136,-5.2922;.7939,-6.1331,-1.5202;.0617,-7.1865,-4.2005;2.0195,-8.5145,-2.6734;3.4082,-6.1409,-2.7408;4.7386,-4.5699,-4.6114;2.3682,-3.9694,-1.3678;3.592,-10.5495,-2.3719;1.223,-10.4481,-.6401;2.1429,.1545,-4.7397;5.0618,-4.5822,-1.9437;7.084,-3.3117,-.3257;3.4994,-4.2074,-3.35;6.7468,-6.501,-.7198;2.7308,-9.5105,-.7939;2.2684,-7.921,.0309;1.3141,-6.7939,-.9828;4.1776,-2.4367,-2.6668;3.8187,-10.2981,.3807;6.2592,-3.3832,-3.6082;6.2523,-.7855,-1.1319;1.3221,-1.4805,-2.4375;6.1102,-6.702,-3.5242;.7916,-2.0869,-3.0537;5.247,-1.3954,-4.1894;4.6498,-8.1728,-1.4137;3.3381,-9.9595,-3.1138;4.6467,-.757,-4.6379;3.0819,-4.5415,-6.0834;6.7822,-2.7162,-3.1081;4.3503,-2.6721,-.041;2.4284,-4.1829,-6.7172;3.9598,-5.9988,.089;3.3598,.2536,-2.1898;5.3073,-6.526,-1.7464;5.8502,-2.4954,-1.3011;2.9294,-.8474,-3.5092;.7606,-3.5134,-5.5959;1.8001,-7.0719,-3.8133;1.8995,-3.1187,-1.5689;3.273,-6.7783,.0703;3.4736,-5.2304,-.3042;3.5807,-3.1273,-.5305;1.3618,-5.2898,-1.4813;5.6615,-5.9837,-4.0674;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">75</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52477111</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263162</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">0.00046121</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">0.00263162</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046121</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01174316</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">0.00348837</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="O"
                                 id="a1"
                                 x3="2.548758"
                                 y3="-2.780179"
                                 z3="-4.374999"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.138082"
                                 y3="-2.957328"
                                 z3="-4.106318"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.340414"
                                 y3="-4.759848"
                                 z3="-6.248506"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.560994"
                                 y3="-2.125242"
                                 z3="-6.708253"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.838212"
                                 y3="-5.039169"
                                 z3="-4.128427"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.626897"
                                 y3="-7.61427"
                                 z3="-5.29165"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.792132"
                                 y3="-6.13235"
                                 z3="-1.516337"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.062692"
                                 y3="-7.185344"
                                 z3="-4.201946"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.018119"
                                 y3="-8.513335"
                                 z3="-2.672498"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.407626"
                                 y3="-6.140325"
                                 z3="-2.742393"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.73739"
                                 y3="-4.570053"
                                 z3="-4.610792"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.365535"
                                 y3="-3.969157"
                                 z3="-1.369137"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.591309"
                                 y3="-10.549353"
                                 z3="-2.375616"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.228869"
                                 y3="-10.44775"
                                 z3="-0.635484"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.150243"
                                 y3="0.153062"
                                 z3="-4.746051"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.061999"
                                 y3="-4.582029"
                                 z3="-1.943117"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.07692"
                                 y3="-3.312845"
                                 z3="-0.317335"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.497553"
                                 y3="-4.206965"
                                 z3="-3.350417"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.751619"
                                 y3="-6.504266"
                                 z3="-0.724121"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.735068"
                                 y3="-9.508356"
                                 z3="-0.794545"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.272898"
                                 y3="-7.919253"
                                 z3="0.031069"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.3155"
                                 y3="-6.791652"
                                 z3="-0.980331"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.174461"
                                 y3="-2.437268"
                                 z3="-2.664763"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.82711"
                                 y3="-10.294705"
                                 z3="0.377034"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.262101"
                                 y3="-3.384646"
                                 z3="-3.601071"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.246485"
                                 y3="-0.786738"
                                 z3="-1.124778"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.322872"
                                 y3="-1.475529"
                                 z3="-2.441239"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.109949"
                                 y3="-6.699183"
                                 z3="-3.526647"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.792342"
                                 y3="-2.083312"
                                 z3="-3.056401"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.252773"
                                 y3="-1.399093"
                                 z3="-4.187835"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.65293"
                                 y3="-8.172543"
                                 z3="-1.417151"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.331855"
                                 y3="-9.961372"
                                 z3="-3.117281"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.652538"
                                 y3="-0.762298"
                                 z3="-4.63865"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.072015"
                                 y3="-4.553246"
                                 z3="-6.084606"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.780394"
                                 y3="-2.714276"
                                 z3="-3.100839"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.34311"
                                 y3="-2.6743"
                                 z3="-0.038952"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.422652"
                                 y3="-4.188508"
                                 z3="-6.71912"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.965451"
                                 y3="-6.000442"
                                 z3="0.089845"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.362841"
                                 y3="0.255175"
                                 z3="-2.193972"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.310433"
                                 y3="-6.525105"
                                 z3="-1.747681"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.845035"
                                 y3="-2.49667"
                                 z3="-1.295675"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.932822"
                                 y3="-0.847763"
                                 z3="-3.511837"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.758661"
                                 y3="-3.51204"
                                 z3="-5.596937"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.800967"
                                 y3="-7.071504"
                                 z3="-3.813942"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.899204"
                                 y3="-3.117587"
                                 z3="-1.571842"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.276187"
                                 y3="-6.77868"
                                 z3="0.071733"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.480312"
                                 y3="-5.230609"
                                 z3="-0.301379"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.574027"
                                 y3="-3.1286"
                                 z3="-0.530619"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.35911"
                                 y3="-5.288533"
                                 z3="-1.480523"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.657574"
                                 y3="-5.983118"
                                 z3="-4.070322"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5488,-2.7802,-4.375;-.1381,-2.9573,-4.1063;-.3404,-4.7598,-6.2485;.561,-2.1252,-6.7083;1.8382,-5.0392,-4.1284;2.6269,-7.6143,-5.2916;.7921,-6.1323,-1.5163;.0627,-7.1853,-4.2019;2.0181,-8.5133,-2.6725;3.4076,-6.1403,-2.7424;4.7374,-4.5701,-4.6108;2.3655,-3.9692,-1.3691;3.5913,-10.5494,-2.3756;1.2289,-10.4477,-.6355;2.1502,.1531,-4.7461;5.062,-4.582,-1.9431;7.0769,-3.3128,-.3173;3.4976,-4.207,-3.3504;6.7516,-6.5043,-.7241;2.7351,-9.5084,-.7945;2.2729,-7.9193,.0311;1.3155,-6.7917,-.9803;4.1745,-2.4373,-2.6648;3.8271,-10.2947,.377;6.2621,-3.3846,-3.6011;6.2465,-.7867,-1.1248;1.3229,-1.4755,-2.4412;6.1099,-6.6992,-3.5266;.7923,-2.0833,-3.0564;5.2528,-1.3991,-4.1878;4.6529,-8.1725,-1.4172;3.3319,-9.9614,-3.1173;4.6525,-.7623,-4.6387;3.072,-4.5532,-6.0846;6.7804,-2.7143,-3.1008;4.3431,-2.6743,-.039;2.4227,-4.1885,-6.7191;3.9655,-6.0004,.0898;3.3628,.2552,-2.194;5.3104,-6.5251,-1.7477;5.845,-2.4967,-1.2957;2.9328,-.8478,-3.5118;.7587,-3.512,-5.5969;1.801,-7.0715,-3.8139;1.8992,-3.1176,-1.5718;3.2762,-6.7787,.0717;3.4803,-5.2306,-.3014;3.574,-3.1286,-.5306;1.3591,-5.2885,-1.4805;5.6576,-5.9831,-4.0703;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">76</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52483861</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00258445</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">0.00043060</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">0.00258445</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043060</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00684286</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">0.00280703</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="O"
                                 id="a1"
                                 x3="2.547845"
                                 y3="-2.780728"
                                 z3="-4.377091"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.137635"
                                 y3="-2.956971"
                                 z3="-4.106004"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.344821"
                                 y3="-4.756341"
                                 z3="-6.250009"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.560941"
                                 y3="-2.123049"
                                 z3="-6.708525"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.836025"
                                 y3="-5.038693"
                                 z3="-4.12826"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.628775"
                                 y3="-7.615273"
                                 z3="-5.290605"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.789494"
                                 y3="-6.130855"
                                 z3="-1.511566"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.063017"
                                 y3="-7.184264"
                                 z3="-4.20218"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.016194"
                                 y3="-8.512384"
                                 z3="-2.671073"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.406731"
                                 y3="-6.139573"
                                 z3="-2.744036"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.736236"
                                 y3="-4.569917"
                                 z3="-4.611195"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.364049"
                                 y3="-3.968169"
                                 z3="-1.370876"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.590534"
                                 y3="-10.549203"
                                 z3="-2.378269"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.233795"
                                 y3="-10.448559"
                                 z3="-0.629992"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.156115"
                                 y3="0.150804"
                                 z3="-4.752302"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.061878"
                                 y3="-4.581526"
                                 z3="-1.943401"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.071144"
                                 y3="-3.315113"
                                 z3="-0.311152"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.495942"
                                 y3="-4.206765"
                                 z3="-3.351279"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.756384"
                                 y3="-6.505107"
                                 z3="-0.729063"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.738255"
                                 y3="-9.507338"
                                 z3="-0.794422"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.276299"
                                 y3="-7.918356"
                                 z3="0.03155"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.314987"
                                 y3="-6.78914"
                                 z3="-0.9765"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.172356"
                                 y3="-2.437957"
                                 z3="-2.663627"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.833595"
                                 y3="-10.292107"
                                 z3="0.374989"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.264906"
                                 y3="-3.385855"
                                 z3="-3.595104"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.241422"
                                 y3="-0.788081"
                                 z3="-1.117935"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.323311"
                                 y3="-1.471438"
                                 z3="-2.444845"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.108881"
                                 y3="-6.697285"
                                 z3="-3.529406"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.791928"
                                 y3="-2.080244"
                                 z3="-3.059022"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.257781"
                                 y3="-1.401985"
                                 z3="-4.184792"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.655408"
                                 y3="-8.171941"
                                 z3="-1.420351"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.326898"
                                 y3="-9.962673"
                                 z3="-3.119575"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.657841"
                                 y3="-0.766635"
                                 z3="-4.638017"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.066308"
                                 y3="-4.559635"
                                 z3="-6.084976"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.778472"
                                 y3="-2.711436"
                                 z3="-3.095539"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.337504"
                                 y3="-2.676376"
                                 z3="-0.038122"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.419458"
                                 y3="-4.191282"
                                 z3="-6.719974"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.970609"
                                 y3="-6.002954"
                                 z3="0.089107"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.365058"
                                 y3="0.25585"
                                 z3="-2.197153"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.313068"
                                 y3="-6.524165"
                                 z3="-1.748663"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.84123"
                                 y3="-2.498054"
                                 z3="-1.291578"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.93487"
                                 y3="-0.848248"
                                 z3="-3.513988"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.75737"
                                 y3="-3.510874"
                                 z3="-5.598559"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.801554"
                                 y3="-7.071143"
                                 z3="-3.814032"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.899909"
                                 y3="-3.115748"
                                 z3="-1.574478"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.279105"
                                 y3="-6.780138"
                                 z3="0.071254"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.485521"
                                 y3="-5.231459"
                                 z3="-0.298791"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.569488"
                                 y3="-3.131796"
                                 z3="-0.530963"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.356621"
                                 y3="-5.287364"
                                 z3="-1.479674"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.65539"
                                 y3="-5.980957"
                                 z3="-4.072586"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">77</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52493311</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187253</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">0.00036516</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">0.00187253</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036516</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00724278</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">0.00248509</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="O"
                                 id="a1"
                                 x3="2.546723"
                                 y3="-2.782236"
                                 z3="-4.377935"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.137154"
                                 y3="-2.957281"
                                 z3="-4.105235"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.346836"
                                 y3="-4.755442"
                                 z3="-6.249652"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.560437"
                                 y3="-2.122153"
                                 z3="-6.708408"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.834862"
                                 y3="-5.039021"
                                 z3="-4.12952"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.632691"
                                 y3="-7.616021"
                                 z3="-5.28929"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.786334"
                                 y3="-6.12877"
                                 z3="-1.508126"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.064513"
                                 y3="-7.183776"
                                 z3="-4.204885"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.014211"
                                 y3="-8.511858"
                                 z3="-2.669725"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.405313"
                                 y3="-6.138607"
                                 z3="-2.744143"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.736505"
                                 y3="-4.569671"
                                 z3="-4.611512"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.363102"
                                 y3="-3.967715"
                                 z3="-1.373165"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.586818"
                                 y3="-10.549224"
                                 z3="-2.379358"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.236071"
                                 y3="-10.447994"
                                 z3="-0.622749"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.159725"
                                 y3="0.148297"
                                 z3="-4.757034"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.062621"
                                 y3="-4.580991"
                                 z3="-1.944548"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.067293"
                                 y3="-3.317789"
                                 z3="-0.307114"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.495348"
                                 y3="-4.206783"
                                 z3="-3.351879"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.760523"
                                 y3="-6.504384"
                                 z3="-0.733608"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.739597"
                                 y3="-9.50659"
                                 z3="-0.793302"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.279415"
                                 y3="-7.91674"
                                 z3="0.032061"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.312438"
                                 y3="-6.78707"
                                 z3="-0.973842"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.170993"
                                 y3="-2.438778"
                                 z3="-2.662242"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.837807"
                                 y3="-10.289424"
                                 z3="0.374606"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.267864"
                                 y3="-3.385434"
                                 z3="-3.590506"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.237101"
                                 y3="-0.789181"
                                 z3="-1.110981"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.32342"
                                 y3="-1.469118"
                                 z3="-2.447789"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.107031"
                                 y3="-6.696274"
                                 z3="-3.53336"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.790328"
                                 y3="-2.077968"
                                 z3="-3.061442"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.261502"
                                 y3="-1.403483"
                                 z3="-4.18033"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.657639"
                                 y3="-8.171715"
                                 z3="-1.424567"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.319764"
                                 y3="-9.963012"
                                 z3="-3.119631"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.661767"
                                 y3="-0.769405"
                                 z3="-4.635681"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.062553"
                                 y3="-4.564829"
                                 z3="-6.085757"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.776871"
                                 y3="-2.706821"
                                 z3="-3.091975"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.33333"
                                 y3="-2.678456"
                                 z3="-0.038083"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.417831"
                                 y3="-4.192035"
                                 z3="-6.720377"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.976543"
                                 y3="-6.006047"
                                 z3="0.086555"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.366149"
                                 y3="0.255841"
                                 z3="-2.199008"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.315641"
                                 y3="-6.523748"
                                 z3="-1.750105"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.838784"
                                 y3="-2.499285"
                                 z3="-1.288345"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.935265"
                                 y3="-0.848833"
                                 z3="-3.515083"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.756823"
                                 y3="-3.5103"
                                 z3="-5.599228"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.802981"
                                 y3="-7.071185"
                                 z3="-3.814347"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.900887"
                                 y3="-3.114346"
                                 z3="-1.576767"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.282653"
                                 y3="-6.782011"
                                 z3="0.068576"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.4911"
                                 y3="-5.232816"
                                 z3="-0.297135"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.565878"
                                 y3="-3.134023"
                                 z3="-0.53226"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.354884"
                                 y3="-5.286176"
                                 z3="-1.479225"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.654105"
                                 y3="-5.977818"
                                 z3="-4.075198"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5467,-2.7822,-4.3779;-.1372,-2.9573,-4.1052;-.3468,-4.7554,-6.2497;.5604,-2.1222,-6.7084;1.8349,-5.039,-4.1295;2.6327,-7.616,-5.2893;.7863,-6.1288,-1.5081;.0645,-7.1838,-4.2049;2.0142,-8.5119,-2.6697;3.4053,-6.1386,-2.7441;4.7365,-4.5697,-4.6115;2.3631,-3.9677,-1.3732;3.5868,-10.5492,-2.3794;1.2361,-10.448,-.6227;2.1597,.1483,-4.757;5.0626,-4.581,-1.9445;7.0673,-3.3178,-.3071;3.4953,-4.2068,-3.3519;6.7605,-6.5044,-.7336;2.7396,-9.5066,-.7933;2.2794,-7.9167,.0321;1.3124,-6.7871,-.9738;4.171,-2.4388,-2.6622;3.8378,-10.2894,.3746;6.2679,-3.3854,-3.5905;6.2371,-.7892,-1.111;1.3234,-1.4691,-2.4478;6.107,-6.6963,-3.5334;.7903,-2.078,-3.0614;5.2615,-1.4035,-4.1803;4.6576,-8.1717,-1.4246;3.3198,-9.963,-3.1196;4.6618,-.7694,-4.6357;3.0626,-4.5648,-6.0858;6.7769,-2.7068,-3.092;4.3333,-2.6785,-.0381;2.4178,-4.192,-6.7204;3.9765,-6.006,.0866;3.3661,.2558,-2.199;5.3156,-6.5237,-1.7501;5.8388,-2.4993,-1.2883;2.9353,-.8488,-3.5151;.7568,-3.5103,-5.5992;1.803,-7.0712,-3.8143;1.9009,-3.1143,-1.5768;3.2827,-6.782,.0686;3.4911,-5.2328,-.2971;3.5659,-3.134,-.5323;1.3549,-5.2862,-1.4792;5.6541,-5.9778,-4.0752;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">78</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52486767</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127495</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">0.00032499</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">0.00127495</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032499</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00244992</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">0.00087797</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="O"
                                 id="a1"
                                 x3="2.54622"
                                 y3="-2.78296"
                                 z3="-4.377383"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.137242"
                                 y3="-2.957318"
                                 z3="-4.104618"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.346039"
                                 y3="-4.756633"
                                 z3="-6.248456"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.560409"
                                 y3="-2.122543"
                                 z3="-6.708019"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.835158"
                                 y3="-5.039528"
                                 z3="-4.131009"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.635075"
                                 y3="-7.615828"
                                 z3="-5.28882"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.785011"
                                 y3="-6.127733"
                                 z3="-1.506972"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.065721"
                                 y3="-7.184365"
                                 z3="-4.207175"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.013651"
                                 y3="-8.51227"
                                 z3="-2.669842"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.40394"
                                 y3="-6.137892"
                                 z3="-2.742732"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.737129"
                                 y3="-4.569207"
                                 z3="-4.611578"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.362668"
                                 y3="-3.967143"
                                 z3="-1.373806"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.586507"
                                 y3="-10.54915"
                                 z3="-2.378401"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.235771"
                                 y3="-10.448298"
                                 z3="-0.621024"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.159725"
                                 y3="0.147731"
                                 z3="-4.757908"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.063392"
                                 y3="-4.580936"
                                 z3="-1.945568"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.067962"
                                 y3="-3.320121"
                                 z3="-0.308081"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.495456"
                                 y3="-4.206769"
                                 z3="-3.351857"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.761557"
                                 y3="-6.503156"
                                 z3="-0.734832"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.738921"
                                 y3="-9.506745"
                                 z3="-0.793079"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.27911"
                                 y3="-7.91606"
                                 z3="0.031516"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.311127"
                                 y3="-6.786661"
                                 z3="-0.973507"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.170929"
                                 y3="-2.438932"
                                 z3="-2.661821"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.837437"
                                 y3="-10.288302"
                                 z3="0.375426"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.268236"
                                 y3="-3.384602"
                                 z3="-3.590395"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.237743"
                                 y3="-0.790271"
                                 z3="-1.108876"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.322768"
                                 y3="-1.468733"
                                 z3="-2.44908"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.104581"
                                 y3="-6.697644"
                                 z3="-3.534563"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.78881"
                                 y3="-2.077428"
                                 z3="-3.062583"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.26172"
                                 y3="-1.40354"
                                 z3="-4.179157"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.657338"
                                 y3="-8.171497"
                                 z3="-1.424694"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.321132"
                                 y3="-9.962097"
                                 z3="-3.118656"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.662289"
                                 y3="-0.768944"
                                 z3="-4.63435"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.062311"
                                 y3="-4.565005"
                                 z3="-6.08579"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.776457"
                                 y3="-2.704688"
                                 z3="-3.092785"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.333741"
                                 y3="-2.67957"
                                 z3="-0.038386"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.417999"
                                 y3="-4.190777"
                                 z3="-6.720039"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.977774"
                                 y3="-6.007443"
                                 z3="0.085207"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.365657"
                                 y3="0.25606"
                                 z3="-2.199127"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.315729"
                                 y3="-6.523914"
                                 z3="-1.749825"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.839462"
                                 y3="-2.500283"
                                 z3="-1.288072"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.934703"
                                 y3="-0.848736"
                                 z3="-3.51513"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.756803"
                                 y3="-3.510447"
                                 z3="-5.598654"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.803879"
                                 y3="-7.071333"
                                 z3="-3.814655"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.900865"
                                 y3="-3.113346"
                                 z3="-1.576883"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.282634"
                                 y3="-6.782951"
                                 z3="0.066329"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.492636"
                                 y3="-5.233259"
                                 z3="-0.296683"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.56573"
                                 y3="-3.134494"
                                 z3="-0.532813"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.354314"
                                 y3="-5.285703"
                                 z3="-1.478204"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.653138"
                                 y3="-5.977034"
                                 z3="-4.075242"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5462,-2.783,-4.3774;-.1372,-2.9573,-4.1046;-.346,-4.7566,-6.2485;.5604,-2.1225,-6.708;1.8352,-5.0395,-4.131;2.6351,-7.6158,-5.2888;.785,-6.1277,-1.507;.0657,-7.1844,-4.2072;2.0137,-8.5123,-2.6698;3.4039,-6.1379,-2.7427;4.7371,-4.5692,-4.6116;2.3627,-3.9671,-1.3738;3.5865,-10.5491,-2.3784;1.2358,-10.4483,-.621;2.1597,.1477,-4.7579;5.0634,-4.5809,-1.9456;7.068,-3.3201,-.3081;3.4955,-4.2068,-3.3519;6.7616,-6.5032,-.7348;2.7389,-9.5067,-.7931;2.2791,-7.9161,.0315;1.3111,-6.7867,-.9735;4.1709,-2.4389,-2.6618;3.8374,-10.2883,.3754;6.2682,-3.3846,-3.5904;6.2377,-.7903,-1.1089;1.3228,-1.4687,-2.4491;6.1046,-6.6976,-3.5346;.7888,-2.0774,-3.0626;5.2617,-1.4035,-4.1792;4.6573,-8.1715,-1.4247;3.3211,-9.9621,-3.1187;4.6623,-.7689,-4.6344;3.0623,-4.565,-6.0858;6.7765,-2.7047,-3.0928;4.3337,-2.6796,-.0384;2.418,-4.1908,-6.72;3.9778,-6.0074,.0852;3.3657,.2561,-2.1991;5.3157,-6.5239,-1.7498;5.8395,-2.5003,-1.2881;2.9347,-.8487,-3.5151;.7568,-3.5104,-5.5987;1.8039,-7.0713,-3.8147;1.9009,-3.1133,-1.5769;3.2826,-6.783,.0663;3.4926,-5.2333,-.2967;3.5657,-3.1345,-.5328;1.3543,-5.2857,-1.4782;5.6531,-5.977,-4.0752;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">79</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52487344</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113687</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">0.00030257</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">0.00113687</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030257</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00449047</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">0.00166112</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="2.546266"
                                 y3="-2.783495"
                                 z3="-4.377704"/>
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                                 x3="-0.137086"
                                 y3="-2.955937"
                                 z3="-4.104457"/>
                           <atom elementType="O"
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                                 x3="-0.346439"
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                                 z3="-6.246109"/>
                           <atom elementType="O"
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                                 y3="-2.123826"
                                 z3="-6.708291"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.835006"
                                 y3="-5.039962"
                                 z3="-4.132721"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.636907"
                                 y3="-7.615944"
                                 z3="-5.288127"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.783224"
                                 y3="-6.126172"
                                 z3="-1.502708"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.067154"
                                 y3="-7.184243"
                                 z3="-4.208345"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.012438"
                                 y3="-8.512329"
                                 z3="-2.66927"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.401324"
                                 y3="-6.136728"
                                 z3="-2.740063"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.737431"
                                 y3="-4.568974"
                                 z3="-4.610419"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.36131"
                                 y3="-3.964971"
                                 z3="-1.374536"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.586312"
                                 y3="-10.548188"
                                 z3="-2.379629"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.23761"
                                 y3="-10.449715"
                                 z3="-0.619074"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.162364"
                                 y3="0.146699"
                                 z3="-4.762398"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.063658"
                                 y3="-4.581177"
                                 z3="-1.945431"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.066881"
                                 y3="-3.322747"
                                 z3="-0.30723"/>
                           <atom elementType="Mo"
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                                 x3="3.494724"
                                 y3="-4.206368"
                                 z3="-3.351274"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.763756"
                                 y3="-6.503095"
                                 z3="-0.736841"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.739581"
                                 y3="-9.506994"
                                 z3="-0.794126"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.280769"
                                 y3="-7.915928"
                                 z3="0.03146"/>
                           <atom elementType="H"
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                                 x3="1.310405"
                                 y3="-6.786458"
                                 z3="-0.972104"/>
                           <atom elementType="O"
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                                 x3="4.170049"
                                 y3="-2.438779"
                                 z3="-2.661285"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.840243"
                                 y3="-10.287974"
                                 z3="0.372744"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.268971"
                                 y3="-3.383872"
                                 z3="-3.588396"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.237189"
                                 y3="-0.791826"
                                 z3="-1.104672"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.322839"
                                 y3="-1.466126"
                                 z3="-2.452319"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="6.100327"
                                 y3="-6.697841"
                                 z3="-3.536072"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.788506"
                                 y3="-2.075024"
                                 z3="-3.065342"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.263351"
                                 y3="-1.405012"
                                 z3="-4.177365"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.657742"
                                 y3="-8.171641"
                                 z3="-1.425805"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.322491"
                                 y3="-9.959859"
                                 z3="-3.119474"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.665042"
                                 y3="-0.770109"
                                 z3="-4.633875"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.060624"
                                 y3="-4.567054"
                                 z3="-6.086969"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="6.775906"
                                 y3="-2.702201"
                                 z3="-3.091808"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.331964"
                                 y3="-2.682053"
                                 z3="-0.037843"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="2.416546"
                                 y3="-4.190916"
                                 z3="-6.720306"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.979808"
                                 y3="-6.010498"
                                 z3="0.084303"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.36626"
                                 y3="0.258892"
                                 z3="-2.20284"/>
                           <atom elementType="Mo"
                                 id="a40"
                                 x3="5.315946"
                                 y3="-6.524041"
                                 z3="-1.749089"/>
                           <atom elementType="Mo"
                                 id="a41"
                                 x3="5.838697"
                                 y3="-2.501617"
                                 z3="-1.286159"/>
                           <atom elementType="Mo"
                                 id="a42"
                                 x3="2.935863"
                                 y3="-0.847966"
                                 z3="-3.517383"/>
                           <atom elementType="Mo"
                                 id="a43"
                                 x3="0.756318"
                                 y3="-3.511024"
                                 z3="-5.598088"/>
                           <atom elementType="Mo"
                                 id="a44"
                                 x3="1.805062"
                                 y3="-7.071037"
                                 z3="-3.814637"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.899995"
                                 y3="-3.110877"
                                 z3="-1.577643"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.283117"
                                 y3="-6.785844"
                                 z3="0.06431"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.49575"
                                 y3="-5.234978"
                                 z3="-0.295384"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.563176"
                                 y3="-3.135954"
                                 z3="-0.532899"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.353246"
                                 y3="-5.284379"
                                 z3="-1.474637"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.650082"
                                 y3="-5.974316"
                                 z3="-4.07432"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo7O31"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1167.5614000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5463,-2.7835,-4.3777;-.1371,-2.9559,-4.1045;-.3464,-4.758,-6.2461;.5593,-2.1238,-6.7083;1.835,-5.04,-4.1327;2.6369,-7.6159,-5.2881;.7832,-6.1262,-1.5027;.0672,-7.1842,-4.2083;2.0124,-8.5123,-2.6693;3.4013,-6.1367,-2.7401;4.7374,-4.569,-4.6104;2.3613,-3.965,-1.3745;3.5863,-10.5482,-2.3796;1.2376,-10.4497,-.6191;2.1624,.1467,-4.7624;5.0637,-4.5812,-1.9454;7.0669,-3.3227,-.3072;3.4947,-4.2064,-3.3513;6.7638,-6.5031,-.7368;2.7396,-9.507,-.7941;2.2808,-7.9159,.0315;1.3104,-6.7865,-.9721;4.17,-2.4388,-2.6613;3.8402,-10.288,.3727;6.269,-3.3839,-3.5884;6.2372,-.7918,-1.1047;1.3228,-1.4661,-2.4523;6.1003,-6.6978,-3.5361;.7885,-2.075,-3.0653;5.2634,-1.405,-4.1774;4.6577,-8.1716,-1.4258;3.3225,-9.9599,-3.1195;4.665,-.7701,-4.6339;3.0606,-4.5671,-6.087;6.7759,-2.7022,-3.0918;4.332,-2.6821,-.0378;2.4165,-4.1909,-6.7203;3.9798,-6.0105,.0843;3.3663,.2589,-2.2028;5.3159,-6.524,-1.7491;5.8387,-2.5016,-1.2862;2.9359,-.848,-3.5174;.7563,-3.511,-5.5981;1.8051,-7.071,-3.8146;1.9,-3.1109,-1.5776;3.2831,-6.7858,.0643;3.4958,-5.235,-.2954;3.5632,-3.136,-.5329;1.3532,-5.2844,-1.4746;5.6501,-5.9743,-4.0743;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">80</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.52488332</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092229</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">0.00026105</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">0.00092229</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026105</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00386160</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">0.00129437</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">-8</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O O O O O O O O O O O O Mo O Mo O H O O H O O O H H O H O H O O O O O Mo Mo Mo Mo Mo H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="50">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 97.90540600 15.99491400 97.90540600 15.99491400 1.00782500 15.99491400 15.99491400 1.00782500 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 15.99491400 1.00782500 15.99491400 1.00782500 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">25540.2195 41727.4085 58354.4509</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">47.108</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">39.361</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">166.685</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">253.154</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">162.607</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">164.384</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">163.222</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">169.183</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">5.884377</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="144">-189.809 -141.582 -122.720 -98.865 -98.290 -85.942 -82.954 -66.107 -44.173 -14.651 30.744 46.460 53.242 64.569 72.949 73.714 77.397 81.242 92.332 103.400 105.835 114.848 118.811 130.915 133.028 141.409 151.368 157.222 161.828 164.527 176.860 180.038 186.799 192.649 194.788 196.140 200.314 203.585 207.492 210.684 218.218 222.334 224.492 225.723 227.842 229.939 234.592 239.518 247.398 252.004 258.687 262.083 269.009 271.810 279.588 283.646 286.761 294.011 295.164 300.480 308.207 310.052 315.190 316.504 322.479 325.011 328.600 328.803 333.612 341.940 343.080 350.358 355.865 357.457 375.457 385.100 386.743 403.141 419.317 423.935 445.386 461.560 466.462 467.554 474.066 488.564 499.708 508.374 527.477 534.419 560.988 581.818 607.092 616.892 620.788 626.460 634.119 646.871 680.344 687.237 695.664 711.259 746.048 751.195 762.397 782.359 789.023 798.862 805.777 807.831 812.343 815.178 828.555 831.918 838.643 844.395 848.352 868.045 874.419 881.589 885.737 889.477 921.385 928.999 940.958 1011.814 1062.319 1077.062 1113.922 1115.690 1587.557 1667.871 2434.565 2766.454 2885.509 2914.501 3056.013 3235.095 3365.252 3428.550 3509.175 3521.990 3578.077 3614.062</array>
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                        z3="-3.351274"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.763756"
                        y3="-6.503095"
                        z3="-0.736841"/>
                  <atom elementType="Mo"
                        id="a20"
                        x3="2.739581"
                        y3="-9.506994"
                        z3="-0.794126"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.280769"
                        y3="-7.915928"
                        z3="0.03146"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.310405"
                        y3="-6.786458"
                        z3="-0.972104"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.170049"
                        y3="-2.438779"
                        z3="-2.661285"/>
                  <atom elementType="O"
                        id="a24"
                        x3="3.840243"
                        y3="-10.287974"
                        z3="0.372744"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.268971"
                        y3="-3.383872"
                        z3="-3.588396"/>
                  <atom elementType="O"
                        id="a26"
                        x3="6.237189"
                        y3="-0.791826"
                        z3="-1.104672"/>
                  <atom elementType="O"
                        id="a27"
                        x3="1.322839"
                        y3="-1.466126"
                        z3="-2.452319"/>
                  <atom elementType="O"
                        id="a28"
                        x3="6.100327"
                        y3="-6.697841"
                        z3="-3.536072"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.788506"
                        y3="-2.075024"
                        z3="-3.065342"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.263351"
                        y3="-1.405012"
                        z3="-4.177365"/>
                  <atom elementType="O"
                        id="a31"
                        x3="4.657742"
                        y3="-8.171641"
                        z3="-1.425805"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.322491"
                        y3="-9.959859"
                        z3="-3.119474"/>
                  <atom elementType="O"
                        id="a33"
                        x3="4.665042"
                        y3="-0.770109"
                        z3="-4.633875"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.060624"
                        y3="-4.567054"
                        z3="-6.086969"/>
                  <atom elementType="O"
                        id="a35"
                        x3="6.775906"
                        y3="-2.702201"
                        z3="-3.091808"/>
                  <atom elementType="O"
                        id="a36"
                        x3="4.331964"
                        y3="-2.682053"
                        z3="-0.037843"/>
                  <atom elementType="O"
                        id="a37"
                        x3="2.416546"
                        y3="-4.190916"
                        z3="-6.720306"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.979808"
                        y3="-6.010498"
                        z3="0.084303"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.36626"
                        y3="0.258892"
                        z3="-2.20284"/>
                  <atom elementType="Mo"
                        id="a40"
                        x3="5.315946"
                        y3="-6.524041"
                        z3="-1.749089"/>
                  <atom elementType="Mo"
                        id="a41"
                        x3="5.838697"
                        y3="-2.501617"
                        z3="-1.286159"/>
                  <atom elementType="Mo"
                        id="a42"
                        x3="2.935863"
                        y3="-0.847966"
                        z3="-3.517383"/>
                  <atom elementType="Mo"
                        id="a43"
                        x3="0.756318"
                        y3="-3.511024"
                        z3="-5.598088"/>
                  <atom elementType="Mo"
                        id="a44"
                        x3="1.805062"
                        y3="-7.071037"
                        z3="-3.814637"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.899995"
                        y3="-3.110877"
                        z3="-1.577643"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.283117"
                        y3="-6.785844"
                        z3="0.06431"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.49575"
                        y3="-5.234978"
                        z3="-0.295384"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.563176"
                        y3="-3.135954"
                        z3="-0.532899"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.353246"
                        y3="-5.284379"
                        z3="-1.474637"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.650082"
                        y3="-5.974316"
                        z3="-4.07432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
               </bondArray>
               <formula concise="H12Mo7O31"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1167.5614000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/7Mo.10H2O.21O/h;;;;;;;10*1H2;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/rH8Mo7O29.2H2O/c8-1(9,10,11)31-5(23,24)33-7(29,30,32-4(20,21,22)34(5)7)35(2(12,13,14)15)6(25,26,27,28)36(7)3(16,17,18)19;;/h8,12-13,16,20,25-26,29H;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:44;18;20;40;43;41;42;7;38;12;13;35;27;28;33;37;36;1;2;3;4;5;6;8;9;10;11;14;15;16;17;19;21;23;24;26;31;39/rA:50nO3O1O1O1OO1OO1OO3O1OOO1O1OO1MoO1MoO1HO3O1HO1OOHHO1HOHOOOOO1MoMoMoMoMoHHHHHH/rB:;;;;;;;;;;;;;;;;s1s5s10s11s12s16;;s9s13s14;s20;s7;s18;s20;;;;;s27;;;s13;s30;;s25;;s34;;;s10s16s19s28s31;s17s23s26s35s36;s1s15s23s27s33s39;s1s2s3s4s37;s5s6s8s9s10;s12;s38;s38;s36;s7;s28;/rC:2.5463,-2.7835,-4.3777;-.1371,-2.9559,-4.1045;-.3464,-4.758,-6.2461;.5593,-2.1238,-6.7083;1.835,-5.04,-4.1327;2.6369,-7.6159,-5.2881;.7832,-6.1262,-1.5027;.0672,-7.1842,-4.2083;2.0124,-8.5123,-2.6693;3.4013,-6.1367,-2.7401;4.7374,-4.569,-4.6104;2.3613,-3.965,-1.3745;3.5863,-10.5482,-2.3796;1.2376,-10.4497,-.6191;2.1624,.1467,-4.7624;5.0637,-4.5812,-1.9454;7.0669,-3.3227,-.3072;3.4947,-4.2064,-3.3513;6.7638,-6.5031,-.7368;2.7396,-9.507,-.7941;2.2808,-7.9159,.0315;1.3104,-6.7865,-.9721;4.17,-2.4388,-2.6613;3.8402,-10.288,.3727;6.269,-3.3839,-3.5884;6.2372,-.7918,-1.1047;1.3228,-1.4661,-2.4523;6.1003,-6.6978,-3.5361;.7885,-2.075,-3.0653;5.2634,-1.405,-4.1774;4.6577,-8.1716,-1.4258;3.3225,-9.9599,-3.1195;4.665,-.7701,-4.6339;3.0606,-4.5671,-6.087;6.7759,-2.7022,-3.0918;4.332,-2.6821,-.0378;2.4165,-4.1909,-6.7203;3.9798,-6.0105,.0843;3.3663,.2589,-2.2028;5.3159,-6.524,-1.7491;5.8387,-2.5016,-1.2862;2.9359,-.848,-3.5174;.7563,-3.511,-5.5981;1.8051,-7.071,-3.8146;1.9,-3.1109,-1.5776;3.2831,-6.7858,.0643;3.4958,-5.235,-.2954;3.5632,-3.136,-.5329;1.3532,-5.2844,-1.4746;5.6501,-5.9743,-4.0743;/R:/0/N:20,41,43,40,44,42,18,13,14,21,24,35,36,17,26,37,2,3,4,28,19,31,6,8,27,33,15,39,12,11,9,16,5,10,23,1;7;38/E:(9,10,11)(12,13)(14,15)(17,18,19)(21,22)(23,24)(25,26)(27,28);;/CRV:7.7,9.1,10.1,11.1,14.1,15.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1,27.1,28.1,30.1,34.3,35.3,36.3;;</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">115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</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">-5.509 -5.474 -5.443 -5.430 -5.322 -5.304 -5.265 -5.216 -5.106 -4.974 -2.667 -2.521 -2.431 -2.366 -2.293 -2.198 -2.175 -2.039 -2.006 -1.926</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">0.00000000034342</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00022859004406</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00016054883278</scalar>
               </module>
               <module cmlx:templateRef="qtaim" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="atoms">
                     <array dataType="xsd:integer" dictRef="a:id" size="50">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 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 42 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="x:coords" size="150">2.546266 -2.783495 -4.377704 -0.137086 -2.955936 -4.104457 -0.346438 -4.758020 -6.246108 0.559341 -2.123826 -6.708290 1.835006 -5.039962 -4.132721 2.636906 -7.615944 -5.288126 0.783224 -6.126172 -1.502708 0.067154 -7.184243 -4.208345 2.012438 -8.512329 -2.669270 3.401324 -6.136728 -2.740063 4.737430 -4.568973 -4.610419 2.361310 -3.964971 -1.374536 3.586312 -10.548187 -2.379629 1.237610 -10.449715 -0.619074 2.162364 0.146699 -4.762398 5.063658 -4.581177 -1.945431 7.066881 -3.322747 -0.307230 6.763756 -6.503095 -0.736841 2.280769 -7.915927 0.031460 4.170048 -2.438779 -2.661285 3.840243 -10.287974 0.372744 6.237188 -0.791826 -1.104672 1.322839 -1.466126 -2.452318 6.100326 -6.697840 -3.536071 4.657742 -8.171641 -1.425805 4.665042 -0.770109 -4.633875 6.775906 -2.702201 -3.091808 4.331964 -2.682053 -0.037843 2.416546 -4.190916 -6.720306 3.979808 -6.010498 0.084303 3.366260 0.258892 -2.202840 3.494724 -4.206368 -3.351274 2.739581 -9.506993 -0.794126 5.315946 -6.524040 -1.749089 5.838697 -2.501617 -1.286159 2.935862 -0.847966 -3.517383 0.756318 -3.511024 -5.598088 1.805062 -7.071037 -3.814637 1.310405 -6.786457 -0.972103 6.268970 -3.383871 -3.588396 0.788506 -2.075024 -3.065342 5.263351 -1.405012 -4.177365 3.322491 -9.959858 -3.119474 3.060624 -4.567054 -6.086969 1.899995 -3.110877 -1.577643 3.283117 -6.785844 0.064310 3.495749 -5.234977 -0.295384 3.563176 -3.135954 -0.532899 1.353246 -5.284379 -1.474637 5.650082 -5.974316 -4.074319</array>
                  </list>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.546266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.783495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.377704</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190949E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.137086</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.955936</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.104457</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191871E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.346438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.758020</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.246108</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192731E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">4</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.559341</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.123826</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.708290</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192578E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">5</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.835006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.039962</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.132721</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191074E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">6</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.636906</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.615944</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.288126</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192931E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">7</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.783224</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.126172</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.502708</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3185570E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.067154</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.184243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.208345</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192936E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">9</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.012438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-8.512329</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.669270</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190873E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.401324</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.136728</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.740063</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190441E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.737430</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.568973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.610419</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193179E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.361310</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.964971</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.374536</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187447E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.586312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-10.548187</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.379629</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187926E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.237610</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-10.449715</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.619074</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192814E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.162364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.146699</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.762398</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193499E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.063658</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.581177</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.945431</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190754E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">7.066881</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.322747</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.307230</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193504E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.763756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.503095</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.736841</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193775E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.280769</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.915927</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.031460</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191251E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.170048</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.438779</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.661285</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190355E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.840243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-10.287974</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.372744</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192852E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.237188</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.791826</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.104672</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193568E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.322839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.466126</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.452318</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188031E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.100326</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.697840</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.536071</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187892E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.657742</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-8.171641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.425805</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192907E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.665042</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.770109</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.633875</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187866E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.775906</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.702201</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.091808</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187743E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.331964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.682053</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.037843</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187945E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.416546</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.190916</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.720306</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187214E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.979808</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.010498</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.084303</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3185956E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.366260</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.258892</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.202840</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193584E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.494724</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.206368</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.351274</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242810E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.739581</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-9.506993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.794126</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242823E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.315946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.524040</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.749089</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242816E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.838697</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.501617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.286159</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242820E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.935862</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.847966</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.517383</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242819E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.756318</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.511024</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.598088</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242821E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.805062</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.071037</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.814637</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242822E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.310405</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.786457</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.972103</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4467269E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.268970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.383871</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.588396</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4657742E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.788506</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.075024</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.065342</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4280441E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.263351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.405012</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.177365</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4658647E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.322491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-9.959858</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.119474</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4707844E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.060624</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.567054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.086969</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4764049E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.899995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.110877</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.577643</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4555969E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.283117</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.785844</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.064310</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4030783E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.495749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.234977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.295384</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4523330E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.563176</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.135954</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.532899</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4195223E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.353246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.284379</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.474637</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4234958E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.650082</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.974316</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.074319</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4344600E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.684606</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.141522</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.962372</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5962461E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3409647E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2046974E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8153200E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2602085E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2338880E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5847199E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1526068E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2681110E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4106781E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6510963E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7174727E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6637638E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1720359E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2953413E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2019776E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7080254E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7817395E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5824986E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2852689E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.488740</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.356217</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.408739</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5258875E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7464205E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6724384E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2569375E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1973659E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1324378E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3310946E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1155994E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3840807E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9154610E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4326748E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5342551E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1015802E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1455154E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2558462E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1280162E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7088081E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7676413E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5687610E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1806077E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.874337</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.125628</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.020620</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1993248E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9118509E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4718448E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7702172E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1249001E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8017139E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2004285E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2225175E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5846051E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2733555E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3289049E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4573812E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1284764E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8599374E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1167284E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9203452E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1815217E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2469627E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7366991E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5070165E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.353157</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.686151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.241718</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7847362E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1838483E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1519302E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9680399E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3669307E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3331239E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8328098E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7790402E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6410326E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1315865E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6441829E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4555560E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1886269E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1151728E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2714318E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1483087E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4615817E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3087233E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4243157E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3213055E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.828367</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.005734</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.969630</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1047960E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1876492E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1090707E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1526557E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3469447E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3985698E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9964245E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5266807E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4027322E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7853697E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1333103E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1669782E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3366789E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3649033E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5616479E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3930380E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1106111E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1387483E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6497012E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3553334E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.687672</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.494476</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.566024</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1255776E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6719045E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4014089E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3892963E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3725251E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5460663E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1365166E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2781078E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8561594E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1658995E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1104910E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8446551E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2602554E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2155764E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4853779E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2839586E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9284201E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6874635E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4441413E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3058515E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.724295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-8.804692</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.125167</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4079943E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9185709E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6161044E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5388398E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4169408E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1715146E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4287866E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7043390E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1942684E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2384674E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4246905E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4205945E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4096044E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1037347E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1912998E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1367198E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5570904E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5571905E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5422622E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2454176E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.936368</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-10.010812</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.702321</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2014751E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1668400E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1387779E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9145462E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1457168E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7922603E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1980651E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2236708E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6022558E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5702845E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3308531E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4636412E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1327880E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8723290E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1181679E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9126233E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1799529E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2454082E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7382113E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5071456E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.370544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-8.979443</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.770741</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6301358E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3377324E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8326673E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2775558E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3261280E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2670509E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6676273E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1888900E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2574795E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4880437E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7315854E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7955435E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6395814E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1851956E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3145929E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2342173E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8140006E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9117296E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5886832E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2877360E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.580559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.535793</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.317940</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9696238E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1250083E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7243826E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9754431E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2940898E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3788133E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9470333E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9029878E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8020351E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1214645E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7579478E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5688624E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1890854E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1527060E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3542919E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1672485E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3335462E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2506508E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4310174E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5014252E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.696413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.808204</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.313083</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4626847E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2856295E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1411326E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1722018E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1789198E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1833304E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4583260E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2471286E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4828963E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1107208E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3424380E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2265500E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1158880E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5694189E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1308900E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7558585E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3234374E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1819498E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4350362E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2336955E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">62</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.718413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.536045</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.900997</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2691775E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5903599E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2871706E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4592549E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2348251E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8417962E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2104491E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2609339E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1979114E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1504780E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2097165E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2089839E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7325724E-04</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5958040E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1185746E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6708493E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3871521E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3436041E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5024717E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1732780E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.569224</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.403118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.388422</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4039887E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1592045E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6747062E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1220049E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7686739E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1437689E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3594222E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2032068E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4911682E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1799928E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2690376E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1786530E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9038461E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4752010E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1058321E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6265397E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3457416E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1804983E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4490140E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1812162E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">64</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.283212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.484503</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.774941</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1523315E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1187810E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1065144E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9214024E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7420009E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6463193E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1615798E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3756405E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9980423E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1595814E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1345971E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1076144E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2698269E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2788933E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6108066E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3419311E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8997728E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7107084E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4565983E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3800194E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">65</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.756664</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.033628</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.422704</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4609858E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7334541E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8292643E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7269665E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5096936E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1852938E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4632345E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2684568E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4748592E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7627407E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3454849E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2277352E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1177496E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5666329E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1301622E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7839286E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3637008E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2017132E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4353282E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2155422E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.317483</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.319863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.263618</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7426183E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1053546E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4169026E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9440955E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2117438E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3130225E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7825561E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2660234E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2888332E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3978281E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8984177E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1014279E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1158616E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2305363E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3794433E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2836025E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9040681E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1051517E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6075645E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3136960E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.089409</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.771399</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.665690</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1991988E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4726607E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3926336E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3034061E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2613933E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7277944E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1819486E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1570078E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1385955E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3706183E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1633278E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1447071E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1862077E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3988113E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8365073E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5546395E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3528186E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2857605E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4767577E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1572025E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">68</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.162004</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.403894</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.017242</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1907201E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5835276E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.0000000E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2775558E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5828671E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7643337E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1910834E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2021699E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5697148E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1553946E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3088274E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4265713E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1177440E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8107998E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1109942E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8682880E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1764494E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2396988E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7304887E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4920891E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">69</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.305291</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.404838</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.611080</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8752146E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4138759E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3008011E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6508682E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2767231E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3134904E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7837259E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3311934E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3792392E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4902078E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1017850E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1251974E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2341240E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2869929E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4575566E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2961034E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8970813E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1083854E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6272293E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3300742E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.428376</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.901140</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.804251</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4396977E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7265335E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4292703E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3152140E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4941842E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1869900E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4674751E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3022591E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4348956E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1477300E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3455339E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2235927E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1219412E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5320152E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1210553E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8359060E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4616211E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2463999E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4394811E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1810805E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">71</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.621367</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.647852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.757975</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1184448E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6519976E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5412337E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1457168E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3330669E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4188076E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1047019E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6469029E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4700300E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1265755E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1518230E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1989441E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4712108E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4296089E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6455330E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4258585E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1143942E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1470073E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6655104E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3722729E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">72</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.761936</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.379062</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.694358</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5353095E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3346452E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3128304E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8063754E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8730461E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1962216E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4905540E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6704246E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5752738E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4198277E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3740698E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2575856E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1164842E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6916053E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1621394E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1131754E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8734948E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4739452E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4265498E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1295662E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.174591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.355688</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.311430</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1268142E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1115593E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8649155E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6993307E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8605855E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5387878E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1346969E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1854382E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8820130E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1228636E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1095987E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8450046E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2509824E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2184114E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4911162E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2559944E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4719108E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3756007E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4447245E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5424636E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.334911</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.497457</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.232199</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4013406E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3432991E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1849999E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2629380E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1203864E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1121025E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2802562E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6397791E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2891921E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1896054E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3219173E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3635783E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4166108E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1014852E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1877258E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9995740E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5597207E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5594035E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5406032E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1785844E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.170108</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.500135</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.848162</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1279718E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2480018E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3558959E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2443878E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2264681E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5163715E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1290929E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8507728E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4336853E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1034728E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1793714E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2296499E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5027850E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4762892E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7048686E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5318138E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1331186E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1724199E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6757134E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3995037E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">76</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.618370</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.255322</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.816587</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5446576E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4369633E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1353084E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4359360E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2671474E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2123764E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5309409E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1232462E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2539294E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3355213E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5786631E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6263853E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4772220E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1524813E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2663172E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1795184E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6482388E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6994601E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5725551E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2769326E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">77</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.316136</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.468749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.324193</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3892383E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6479660E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3113701E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4494502E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3477113E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1606465E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4016164E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3691448E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1917643E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6499152E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3961037E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3905911E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5512648E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9742547E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1812458E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1115711E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2536006E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2480001E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5375323E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4399482E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">78</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.520431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.820930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.828138</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5174087E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1839626E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2564816E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1796896E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2993414E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2030252E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5075630E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4025078E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5253549E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1773414E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3828171E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2580712E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1247459E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6609420E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1544121E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9334060E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4916228E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2756974E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4280376E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1898622E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">79</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.439171</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.581937</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.629633</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5392746E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1999226E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3642919E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1804112E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7806256E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2251204E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5628010E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1295553E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2356215E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1747554E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5962140E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6296270E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3341300E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1504752E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2633092E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1900742E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6918148E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7447159E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5714772E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2747472E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">80</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.791970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.875219</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.751389</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1330954E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3255106E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2398991E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2158145E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4277516E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4545441E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1136360E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5230451E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1133206E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1853580E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9721953E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8080302E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1641651E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2329534E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5203544E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3084466E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1996984E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1433835E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4476822E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1544562E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">81</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.309021</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.624394</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.240151</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1083490E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8335698E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3654022E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9615572E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7430168E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4020837E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1005209E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5590279E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4220253E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9532281E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1377179E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1749149E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3719698E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3814917E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5833524E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4005259E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1123799E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1420955E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6539644E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3564036E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">82</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.455066</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.003534</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.490298</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1161384E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2147020E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1959081E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4412195E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7596191E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4256146E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1064037E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1579682E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9643237E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1539167E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8803703E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6967040E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1836662E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1942463E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4417718E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2058748E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5249781E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3926515E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4396982E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3921589E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">83</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.051241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.586984</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.191674</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2091956E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9231663E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8326673E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9159340E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7979728E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8547185E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2136796E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2504467E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5943528E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1658634E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3541215E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4945634E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1404419E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9171811E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1233574E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9928565E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1898019E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2586005E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7435150E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5231016E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">84</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.606059</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.058566</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.489420</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1493554E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2561722E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7218415E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1053031E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2220920E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6388438E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1597110E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3557896E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9770571E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1558959E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1324818E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1052526E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2722920E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2716520E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5967247E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3350064E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8678862E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6835584E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4552384E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3860027E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">85</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.413591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.083484</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.646338</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4285836E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1272359E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2711463E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1113382E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5529516E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1475553E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3688883E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3761329E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5281017E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5687454E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2783940E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1878996E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9049435E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5141610E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1163101E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8223164E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6609105E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3346232E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4420606E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1244218E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">86</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.909811</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.938477</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.929147</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3033037E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3071060E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6961086E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1859771E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2342669E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1471634E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3679085E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4974774E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6411250E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6257000E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1478533E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6636150E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5157618E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1505065E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1892497E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1428990E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5241131E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1213263E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7952800E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2726493E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">87</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.975695</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.604154</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.419360</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1145819E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1369800E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1146883E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2973297E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1332213E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5054897E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1263724E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1229284E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7938912E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6907771E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1009693E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7556613E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2540315E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1907831E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4346154E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2248159E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2874330E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2421115E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4389699E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7821507E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">88</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.716759</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.573811</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.495021</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1020825E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1365282E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7750097E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1006563E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5001857E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4173420E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1043355E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1619793E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7931827E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1651758E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8334986E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6236421E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2098565E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1635511E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3775005E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2066588E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7207745E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5045090E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4332474E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2867176E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.296791</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.590688</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.632525</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2366534E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1026056E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2168404E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6505213E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7632783E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8767069E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2191767E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1644435E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1533251E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2113348E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2021266E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1850765E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1705010E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5018053E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1021753E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6052578E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2700204E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2318933E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4911218E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2241527E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">90</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.924006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.825359</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.190421</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1656458E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9740183E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6016021E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7577272E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1124101E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6887227E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1721807E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1526580E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4998842E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2300717E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2582378E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3442949E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8605709E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6718808E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9452479E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7540130E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1633003E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2183194E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7107985E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4617340E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.238768</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.470236</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.017979</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1060295E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5925243E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4287913E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7909519E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4012069E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4503334E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1125833E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1831481E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7830515E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1615376E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8974866E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6691397E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2283469E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1720366E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3954666E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2247958E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7722359E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5463737E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4350217E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2910973E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">92</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.087709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.189554</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.973139</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1120837E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6706810E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4024558E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5100087E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1665335E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4298139E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1074535E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6157306E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4177378E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1011615E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1464480E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1854424E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3899447E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3991247E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6062684E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4305776E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1174480E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1492045E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6583300E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3666114E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">93</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.526707</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.317944</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.187556</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2058694E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6448946E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2525063E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3525652E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4773126E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8534527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2133632E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2458374E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5795442E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2008830E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3483311E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4832990E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1349679E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8977885E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1211176E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9876407E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1910069E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2602364E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7412537E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5170707E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.657899</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.795303</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.863764</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4958138E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1073793E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6988022E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6640738E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4729832E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1886970E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4717425E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3326420E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5264767E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1679216E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3558886E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2400346E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1158539E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6244196E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1451117E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8404542E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4224202E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2357822E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4303026E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1989617E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.848416</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.826816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.090860</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1045500E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1958194E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1942890E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1279359E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2081668E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3972904E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9932259E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5246100E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4024502E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1211900E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1328357E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1663489E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3351313E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3637620E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5601492E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3917391E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1106317E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1387527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6494020E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3540931E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">96</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.165273</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.260801</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.809483</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2060134E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2486410E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6938894E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1387779E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1942890E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8491024E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2122756E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2450079E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5831927E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2458475E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3478464E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4834171E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1355708E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8986259E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1212144E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9829258E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1902497E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2593106E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7413524E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5166504E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">97</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.973555</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.746810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.301935</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1153960E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2197868E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7141504E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9627715E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1842195E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4989055E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1247264E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1725023E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8139157E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1238852E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1000704E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7541437E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2465600E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1925925E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4383572E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2375537E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5553353E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4196691E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4393506E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4277662E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">98</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.662863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.787330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.918847</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1509821E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2267784E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1931066E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1089411E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4764560E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5242699E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1310675E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7332233E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1212274E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1298187E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1138599E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9665239E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1720755E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2756041E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6044179E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3686619E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2371643E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1768053E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4559828E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1554458E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">99</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.464402</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.880660</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.317562</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1089774E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3016031E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6342583E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1475870E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2552640E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4206375E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1051594E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1262352E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8775381E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1324606E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8548647E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6581357E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1967290E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1784433E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4089269E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1945390E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4200497E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3177463E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4363697E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4631332E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.905004</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.331375</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.066055</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3138460E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9206096E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4250073E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7242471E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3773024E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1251100E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3127750E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1649923E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1719948E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1888954E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2981761E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2835773E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1459885E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7311511E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1415245E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7800105E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1280286E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1197646E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5166251E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6092469E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.717825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.602423</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.694227</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1317416E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2871470E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9506285E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3053113E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2692291E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5022836E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1255709E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8789192E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4679533E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1030541E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1816495E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2377280E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5607856E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4950880E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7285172E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5235585E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1332304E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1742604E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6795831E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3929722E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">102</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.087232</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.509921</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.205053</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2078518E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4389745E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3458345E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1279792E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2700618E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8706036E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2176509E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2519763E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5772744E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1221880E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3545078E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4913646E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1368569E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9093340E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1224518E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1008881E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1923526E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2614762E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7426057E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5244957E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.544080</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.030348</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.024551</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4320028E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1026917E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6526688E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1015849E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1354621E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1795933E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4489833E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1950304E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4396772E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6792305E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3322235E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2154637E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1167598E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5196375E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1177692E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7001244E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2651497E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1501129E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4412337E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2640487E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.750732</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.137313</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.950937</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3085318E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1607231E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2431910E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1169924E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1074861E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1504962E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3762405E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5127267E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6450412E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5224089E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1536574E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6835553E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5298979E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1539755E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1930533E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1473782E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5314476E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1240484E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7975804E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2773147E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.384364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.228250</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.473879</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3337584E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3237204E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2840603E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1550223E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8530045E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1675544E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4188860E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6101080E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6604568E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1000052E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1818362E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7825584E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6007222E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1709863E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2116209E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1698315E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5810663E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1404662E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8079842E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2922757E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.493924</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.946992</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.764663</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2059789E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4205580E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2861600E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2221834E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2135792E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8376520E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2094130E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2414944E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5909998E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2060390E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3458804E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4823478E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1364674E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8984253E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1211912E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9695239E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1875055E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2554977E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7413288E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5170643E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">107</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.780004</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.839200</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.631515</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2892976E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2001855E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1564200E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2995651E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1212832E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1136776E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2841941E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1137736E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1652644E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1553661E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2677414E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2512887E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1645273E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6559108E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1288536E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6744542E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8433678E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7842279E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5090357E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7997153E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">108</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.383671</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.693535</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.000950</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5193211E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8561072E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4663763E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6736453E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2482230E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1981747E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4954367E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3387379E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5415331E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1543664E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3750070E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2545773E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1204297E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6642013E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1552369E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8622816E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3914383E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2243802E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4278630E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2202855E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.169714</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.181260</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.943102</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1990967E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9129855E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4718448E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7494005E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2220446E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7891990E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1972997E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2196673E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5927436E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1635877E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3264468E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4555938E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1291470E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8586258E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1165759E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9063436E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1798723E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2451005E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7365379E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5038816E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.108946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.514846</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.110505</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1110434E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3312809E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8422344E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2931381E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1293194E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3925295E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9813238E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1258469E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9702763E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1461459E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8129084E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6444930E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1684154E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1829681E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4183817E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1840579E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4203821E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3163901E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4373234E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4378349E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">111</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.809332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-9.459595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.676622</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2847698E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1572388E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6709531E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9157221E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1087970E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1180907E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2952267E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2521982E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1549604E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2896246E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2730652E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2509037E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2216149E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6422591E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1265319E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8221047E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3102644E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2811786E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5075868E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2649691E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.795093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-9.477846</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.449135</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2824022E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2908652E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1812718E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1882310E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1277190E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1162475E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2906187E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1893931E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1552421E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4425590E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2689396E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2472605E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2167912E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6351492E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1253198E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7558452E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2130324E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1934581E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5068227E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3548030E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.383040</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-10.095354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.949887</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3362323E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6998955E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3903166E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1737867E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5543509E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1662719E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4156798E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6158687E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6737932E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8723244E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1896838E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7950474E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6053636E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1726782E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2134610E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1688474E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5796984E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1404425E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8089452E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2912676E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">114</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.847055</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.895964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.583098</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5518159E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1179620E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9102576E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1278694E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7393124E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2026833E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5067083E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7326960E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5858487E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4444912E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3872813E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2678543E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1194270E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7201849E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1692790E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1184370E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9188101E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5027668E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4254425E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1289026E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">115</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.073947</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.944123</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.202566</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5993919E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2495831E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1690953E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1697602E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6985692E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2151166E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5377915E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8505469E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6335643E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2303886E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4153152E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2928390E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1224762E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8041422E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1899328E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1261519E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9512230E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5346441E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4233825E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1326207E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">116</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.291118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.215375</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.795070</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1805918E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3713443E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2498002E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1942890E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1942890E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7161568E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1790392E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1778085E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5551815E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2568611E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2850249E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3910106E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1059857E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7539034E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1042982E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8026659E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1683400E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2277548E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7228348E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4768125E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.654553</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.769422</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.191919</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1983143E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5389270E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3469447E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5273559E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1110223E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7876341E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1969085E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2182367E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5900362E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2562064E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3249109E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4529133E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1280024E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8541295E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1160529E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9036612E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1797606E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2448956E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7359831E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5027025E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.976680</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.134650</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.050255</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7391584E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3070124E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1335078E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2763606E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7555746E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1331775E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3329438E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2336730E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6736145E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3315422E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5957555E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8585672E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2628117E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2291053E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3774281E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1515349E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9385061E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1130147E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6070170E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1614640E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">119</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.634376</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.579198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.252332</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8453011E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6246257E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4440892E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2602085E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3538836E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3387842E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8469606E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3419069E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3311634E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5036814E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1032111E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1217261E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1851504E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2739893E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4397898E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3171938E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9717823E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1164899E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6230007E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3264042E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.439362</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.219972</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.027059</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1168407E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3390053E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4423545E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3330669E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4510281E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3956074E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9890186E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6062970E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4864137E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9857609E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1461133E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1933247E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4721141E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4218688E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6356041E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4016889E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1096802E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1408025E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6637288E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3662365E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.602136</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.408373</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.210830</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3295544E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1274028E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7313706E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9117852E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8897992E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1750616E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4376540E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6187658E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6189194E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1360147E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1596849E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7570239E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5973389E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1681207E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2085017E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1768792E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6014298E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1448481E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8063276E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2940979E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">122</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.966930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.481578</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.003699</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8043892E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2731480E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6004919E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2878665E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2649062E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3175304E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7938261E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3017165E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3252906E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3389679E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9595910E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1125356E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1657649E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2564524E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4156239E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2939482E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9200725E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1090952E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6170299E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3194838E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.638918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.872696</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.156735</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9118020E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4906539E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2775558E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3469447E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2081668E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3509858E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8774645E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3900850E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3626529E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8981995E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1115335E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1353205E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2378703E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3030999E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4793952E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3347383E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9972166E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1215478E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6322547E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3356726E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.332212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-9.923923</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.174277</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1998929E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3002225E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1942890E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5551115E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2220446E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8074150E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2018538E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2251269E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5832375E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1245326E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3307836E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4597135E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1289299E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8632071E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1171085E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9277435E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1829820E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2491109E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7371002E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5070135E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.732954</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.862672</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.956890</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8262766E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4426758E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3644654E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2269018E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1078998E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3255834E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8139585E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189229E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3317621E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3922971E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9927065E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1171455E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1787481E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2657984E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4285329E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3030972E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9355086E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1115613E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6202520E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3239918E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.436197</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.612392</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.067599</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2796831E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1751684E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2289982E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6862764E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1595300E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1297296E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3243240E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4257491E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6353568E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1651166E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1272198E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5787636E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4515438E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1350848E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1722540E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1207609E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4841105E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1076776E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7842190E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2494491E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">127</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.629484</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.517701</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.488992</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1435385E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5019701E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4063973E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9488844E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2789469E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5041371E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1260343E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6333814E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1158809E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2329874E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1083645E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9069466E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1766981E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2576379E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5692929E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3452331E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2178295E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1601113E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4525577E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1584878E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.510269</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.827149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.495401</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4115877E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1216807E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6114900E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2602085E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1051676E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1704291E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4260726E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3602764E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1983841E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2590774E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4249252E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4237777E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1147469E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1049546E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1932333E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1167038E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2064320E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2026838E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5431499E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5653378E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.641118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.167169</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.633002</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3643542E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3240980E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8400794E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2621129E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1711110E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1087671E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2719178E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5388480E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2537008E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4558868E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2962548E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3205918E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2433700E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8921065E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1680087E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9459695E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5363365E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5208727E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5309884E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1763761E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">130</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.249958</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.362269</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.603209</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2037581E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6980403E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1387779E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2081668E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6661338E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7865152E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1966288E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2255459E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6181551E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9253838E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3336644E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4706999E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1370356E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8855332E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1196990E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9089431E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1786419E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2440092E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7397999E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5088074E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">131</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.910094</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.075415</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.330518</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6183069E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7351626E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5551115E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2428613E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4163336E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2265106E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5662766E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1523662E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2941246E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4916861E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6551108E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7439451E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8883426E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1805748E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3078573E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1964793E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6686414E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7442885E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5865536E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2938485E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.988390</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.456340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.885074</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1232810E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3489512E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1387779E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2775558E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1595946E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4537392E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1134348E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7262680E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4637675E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1358399E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1633022E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2131695E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4986737E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4531547E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6755757E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4646070E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1206776E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1558247E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6707683E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3849984E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.176920</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.411174</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.802036</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5075036E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1250537E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6992749E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7523331E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7133385E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1168266E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2920666E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9808422E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4103331E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5530010E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3944520E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4968374E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1023854E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1387726E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2456393E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1124325E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6320836E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6775610E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5649449E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1778761E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">134</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.716085</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.723175</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.137408</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9832263E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2184516E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5182889E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8236125E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1955799E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4085138E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1021284E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1126639E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7611945E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1276458E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8104223E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5995602E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2108621E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1555690E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3604469E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1860999E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4498779E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3279068E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4316004E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4136676E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.849019</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.277467</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.984975</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1179212E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1193812E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1110223E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1387779E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4163336E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4233535E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1058384E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6460985E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4615617E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1053587E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1519772E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1981159E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4613878E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4270784E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6422898E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4294318E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1146877E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1470994E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6649309E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3744358E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">136</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.031346</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.607676</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.646771</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1304052E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7939988E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6813994E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1273287E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3871903E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4904153E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1226038E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8545854E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4712021E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1067868E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1780212E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2334385E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5541734E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4884028E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7201227E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5107609E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1318739E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1724711E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6782216E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3873102E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.583285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.676389</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.076327</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7495589E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2425136E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2355754E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5065393E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2740863E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3050951E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7627377E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2651766E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3009684E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4009498E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8910918E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1019446E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1283540E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2334136E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3834895E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2777406E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8927146E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1041485E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6086570E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3111192E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.735878</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.034266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.423085</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2961244E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1194915E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7367052E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3143712E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8867122E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1418735E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3546838E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4739579E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6390020E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7999493E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1412836E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6372509E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4959674E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1457753E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1840514E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1361386E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5111106E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1169599E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7920360E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2663583E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.944826</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.395469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.569469</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1894840E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8563847E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3285566E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7741863E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1614958E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7800016E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1950004E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2020203E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5522535E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5567606E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3094830E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4239657E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1144826E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8038007E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1101738E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8826584E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1768844E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2390023E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7295750E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4990030E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.318832</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.303479</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.847810</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4721091E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1540796E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7957697E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9650961E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8996623E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1875073E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4687683E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9114732E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2266378E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2297352E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4895798E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5103914E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2081157E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1260206E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2261293E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1536347E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5857650E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6090841E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5572944E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2622804E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.671959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.855211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.437401</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5193624E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2312743E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1151726E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1225851E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1587324E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1245650E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3114126E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1106079E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3999459E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4335645E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4151887E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5189648E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1037761E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1431130E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2522179E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1215940E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6937526E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7490736E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5674182E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1752700E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.227828</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.471520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.479058</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3023196E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1555017E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7031854E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5911426E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1254655E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1506454E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3766135E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5057200E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6229232E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1919858E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1399265E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6564664E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5165400E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1498558E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1885355E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1461522E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5354502E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1238210E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7948412E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2729520E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.126368</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.259816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.281025</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3338852E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1666341E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1166177E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1026345E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1185829E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1670890E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4177225E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6092921E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6627156E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8198394E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1829037E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7835299E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6006262E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1710729E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2117151E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1693643E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5798215E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1401731E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8080337E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2920973E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.503098</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-8.652149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.366194</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1707419E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6243873E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2152445E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5817569E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7133183E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6666110E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1666527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1557026E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5432179E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1656930E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2619831E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3573134E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9533033E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6995816E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9784259E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7374587E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1604998E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2163351E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7150073E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4594763E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">145</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.193081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.636848</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.090087</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3216055E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6969613E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1648275E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5890280E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3341151E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1639191E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4097978E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5743076E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6346329E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1822460E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1602534E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7303047E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5700512E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1627357E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2026313E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1636290E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5706016E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1357747E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8031125E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2867658E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.005367</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.306533</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.530601</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3263839E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2959345E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2188374E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1988727E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1170784E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1604618E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4011545E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5663925E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6644406E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2370259E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1768025E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7547595E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5779570E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1659676E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2061560E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1613132E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5548903E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1329741E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8050584E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2907119E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.274819</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.253808</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.503924</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3672588E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1155296E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4878910E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7719519E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7076452E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1497739E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3744348E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2390599E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1866941E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1921403E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3661312E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3578275E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8303641E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9016016E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1695476E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9725536E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1452508E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1392382E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5317690E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6695685E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.179748</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-10.033026</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.637282</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1008069E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7292774E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2844947E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1595946E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6522560E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3768899E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9422247E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4750572E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3992232E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1016413E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1255080E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1567935E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3128550E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3465017E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5373957E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3682728E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1054362E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1312471E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6447795E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3492848E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.911405</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.480473</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.233618</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3390543E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1010541E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4506183E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3426012E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8371143E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1670136E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4175339E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6247169E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6802107E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8908632E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1949958E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8075255E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6125297E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1746133E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2155643E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1701602E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5822313E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1415405E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8100289E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2922554E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <list cmlx:templateRef="bondPaths">
                     <array dataType="xsd:integer" dictRef="a:bondPath" size="71">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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71</array>
                     <array dataType="xsd:integer" dictRef="a:cp" size="71">132 125 51 52 116 115 109 85 117 71 140 55 130 145 89 142 53 111 59 90 120 66 119 68 98 127 74 131 146 67 133 141 148 113 58 93 69 75 79 114 106 135 102 144 124 57 129 118 122 137 105 72 83 86 92 62 101 104 143 80 139 95 149 81 136 138 123 76 126 121 96</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx1" size="71">1 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 12 13 13 14 15 16 16 16 17 17 18 19 20 20 20 21 21 23 23 25 26 26 27 27 27 28 28 30 30 31 33 34 35 36 36 37 38 38 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx2" size="71">18 42 43 29 43 8 43 15 43 18 43 44 44 22 44 49 44 13 20 44 18 40 44 18 25 34 50 18 45 47 48 49 20 32 20 42 18 40 41 19 41 23 40 21 24 31 22 46 41 42 35 39 41 29 42 45 40 50 33 35 40 42 37 41 41 48 43 40 46 47 42</array>
                     <array dataType="xsd:double" dictRef="a:distance" size="71">1.994417 2.153650 2.285290 1.646963 1.826807 3.195324 1.786338 3.392855 1.787644 2.014994 2.376661 2.056050 1.777656 0.997717 2.698506 1.017019 1.785538 2.589535 2.243716 1.852618 2.026966 2.190392 2.139087 1.805892 2.189660 2.234253 1.759353 2.291374 0.991736 2.016046 1.685261 1.663446 2.077224 0.981378 1.781933 1.771361 2.139726 1.968989 2.315144 3.223517 1.772284 2.014080 1.766703 1.850294 1.784089 2.421059 1.795675 1.510916 2.163171 2.187877 0.984001 3.248417 1.764970 1.015906 2.029367 1.950223 1.959277 1.007928 0.984620 2.269131 1.803422 2.059776 0.978485 2.044251 1.964967 1.020853 2.116125 2.326008 1.042564 0.989903 1.771553</array>
                     <array dataType="xsd:double" dictRef="a:length" size="71">1.994609 2.153997 2.285606 1.647454 1.827141 3.200507 1.786407 3.408637 1.787667 2.015085 2.376945 2.056369 1.777704 0.997819 2.698824 1.017129 1.785695 2.748686 2.244100 1.853217 2.027053 2.190546 2.139363 1.806035 2.200662 2.253537 1.763742 2.291572 0.991751 2.021023 1.685833 1.663973 2.077989 0.981400 1.781952 1.771507 2.139948 1.969447 2.315279 3.231048 1.772414 2.014196 1.766832 1.850697 1.784178 2.421326 1.796413 1.511098 2.163554 2.188163 0.984054 3.262126 1.764997 1.015999 2.030017 1.955387 1.959750 1.007999 0.984668 2.272477 1.804248 2.060474 0.978519 2.045253 1.965846 1.020920 2.117455 2.326373 1.042696 0.990011 1.771709</array>
                     <array dataType="xsd:double" dictRef="a:steps" size="71">24 25 27 24 24 35 24 37 22 27 27 26 23 17 29 19 23 31 26 25 25 28 25 24 28 30 25 27 16 27 23 23 25 20 25 22 28 25 29 35 21 24 26 22 23 27 24 22 25 25 16 35 26 20 26 24 26 17 16 28 23 25 17 27 24 19 25 27 20 19 24</array>
                  </list>
               </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="50">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 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O O O O O O O O O O O O Mo O Mo O H O O H O O O H H O H O H O O O O O Mo Mo Mo Mo Mo H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-1.0478 -0.9262 -0.8725 -0.8850 -1.0441 -0.8699 -0.7722 -0.8681 -0.9913 -1.0805 -0.8854 -0.9221 -0.9066 -0.8582 -0.8209 -1.0517 -0.8146 2.8598 -0.8050 2.0998 -0.9535 0.3362 -1.0959 -0.8573 0.3086 -0.8184 -0.9009 -0.8769 0.3125 0.2992 -0.8672 0.3059 -0.9007 0.3025 -0.8806 -0.8675 -0.9380 -0.7364 -0.8127 2.3683 2.2516 2.2040 2.0691 2.2536 0.2694 0.3555 0.3669 0.3095 0.3594 0.2964</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="50">1.9408 1.9560 1.9649 1.9628 1.9470 1.9692 1.8329 1.9666 1.9507 1.9403 1.9785 1.8770 1.8775 1.9642 1.9685 1.9397 1.9717 0.2273 1.9722 0.1676 1.9534 0.5298 1.9369 1.9632 0.5665 1.9720 1.8742 1.8765 0.5302 0.5773 1.9710 0.5739 1.8733 0.5689 1.8744 1.8728 1.8667 1.8373 1.9702 0.2138 0.1964 0.2046 0.1878 0.1864 0.5961 0.4790 0.5177 0.5328 0.4891 0.5539</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="50">5.0829 4.9520 4.8908 4.9055 5.0724 4.8831 4.9078 4.8844 5.0232 5.1156 4.8845 5.0148 5.0036 4.8767 4.8341 5.0878 4.8246 -0.4804 4.8140 -0.0451 4.9796 0.1340 5.1332 4.8773 0.1249 4.8275 5.0010 4.9757 0.1573 0.1235 4.8762 0.1202 5.0021 0.1286 4.9804 4.9714 5.0475 4.8648 4.8242 -0.2735 -0.1622 -0.1379 -0.0388 -0.1609 0.1344 0.1655 0.1153 0.1577 0.1515 0.1497</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="50">0.0241 0.0181 0.0168 0.0166 0.0247 0.0177 0.0315 0.0171 0.0174 0.0247 0.0224 0.0302 0.0255 0.0173 0.0183 0.0242 0.0183 3.3933 0.0188 3.7777 0.0206 0.0000 0.0258 0.0168 0.0000 0.0189 0.0257 0.0247 0.0000 0.0000 0.0200 0.0000 0.0254 0.0000 0.0259 0.0233 0.0238 0.0343 0.0183 3.6913 3.7142 3.7294 3.7818 3.7210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="50">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 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="50">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 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O O O O O O O O O O O O Mo O Mo O H O O H O O O H H O H O H O O O O O Mo Mo Mo Mo Mo H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="50">-1.060404 -0.936402 -1.005853 -1.011109 -1.054153 -0.976627 -0.387862 -0.986374 -1.021056 -1.075439 -0.800836 -0.523030 -0.729429 -0.989893 -0.939107 -1.046001 -0.936016 2.653398 -0.916095 2.616348 -0.841473 0.039564 -1.053187 -0.980658 0.034494 -0.923821 -0.701772 -0.706961 0.016671 0.020157 -0.966675 0.027079 -0.734735 0.007032 -0.679862 -0.717353 -0.772219 -0.365930 -0.933644 2.632063 2.637438 2.635648 2.601293 2.601258 0.021810 0.047717 0.072588 0.034286 0.041712 0.033420</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="50">-0.675362 -0.870419 -0.891924 -0.893939 -0.657439 -0.855906 -0.801561 -0.886655 -0.786005 -0.645029 -0.607072 -0.579980 -0.964874 -0.873329 -0.807518 -0.672608 -0.806075 1.836552 -0.783649 2.015647 -0.795087 0.256887 -0.624620 -0.856117 0.281930 -0.785406 -0.893898 -0.877564 0.257226 0.282013 -0.756922 0.315456 -0.948399 0.264453 -0.906294 -0.889434 -1.031139 -0.726254 -0.812589 1.950920 2.001230 1.990508 1.992656 1.949479 0.211685 0.266225 0.305105 0.267202 0.242318 0.275573</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="50">-0.728955 -0.928858 -0.913818 -0.906036 -0.700040 -0.869991 -0.826833 -0.878633 -0.914255 -0.689892 -0.694494 -0.648746 -0.977412 -0.895422 -0.841924 -0.711464 -0.827349 1.803948 -0.779255 2.175700 -0.861229 0.316712 -0.677164 -0.879694 0.337059 -0.808234 -0.918230 -0.959183 0.308117 0.358053 -0.820449 0.366904 -0.996919 0.317831 -0.968828 -0.997769 -1.048329 -0.837150 -0.830195 2.044034 2.101282 2.110924 2.084285 2.012372 0.231788 0.309778 0.375589 0.415447 0.273195 0.393730</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-116.04692794 188.46354313 114.40011323</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">249.14409983</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">300.26592290 602.89440966 269.13480877 -611.63664662 -509.15649499 311.37072372</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-223.6708</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-43.3183</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">279.4280</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-298.6566</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-81.8131</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-368.0308</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
