<?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">Jun15-2020 11:01:03</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="2.4176"
                        y3="-2.7196"
                        z3="-4.2192"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.9185"
                        y3="-4.6264"
                        z3="-1.8477"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.7671"
                        y3="-1.5840"
                        z3="-2.7397"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.8984"
                        y3="-6.6199"
                        z3="-1.2472"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.8045"
                        y3="-5.0683"
                        z3="-3.9639"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.8771"
                        y3="-7.1437"
                        z3="-5.3690"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.0971"
                        y3="-6.9771"
                        z3="-1.6913"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.0664"
                        y3="-7.2989"
                        z3="-4.1925"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.2906"
                        y3="-8.9079"
                        z3="-3.4912"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.4404"
                        y3="-6.2718"
                        z3="-2.7009"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.4574"
                        y3="-4.4622"
                        z3="-4.7094"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.3570"
                        y3="-3.5592"
                        z3="-1.5302"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.9061"
                        y3="-3.9374"
                        z3="-6.7100"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.4947"
                        y3="-2.1435"
                        z3="-6.2312"/>
                  <atom elementType="Mo"
                        id="a15"
                        x3="3.0892"
                        y3="-0.8349"
                        z3="-3.6434"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.3830"
                        y3="-5.0050"
                        z3="-6.3565"/>
                  <atom elementType="O"
                        id="a17"
                        x3="7.1068"
                        y3="-3.4787"
                        z3="-0.4112"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="3.4786"
                        y3="-4.2651"
                        z3="-3.1341"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.5466"
                        y3="-6.6341"
                        z3="-0.4309"/>
                  <atom elementType="Mo"
                        id="a20"
                        x3="0.9153"
                        y3="-3.6365"
                        z3="-5.3200"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-0.5726"
                        y3="-3.4848"
                        z3="-3.9638"/>
                  <atom elementType="Mo"
                        id="a22"
                        x3="1.7539"
                        y3="-7.2021"
                        z3="-3.6359"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.4129"
                        y3="-2.4243"
                        z3="-2.8473"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.9781"
                        y3="-3.1737"
                        z3="-3.1786"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.2608"
                        y3="-3.5321"
                        z3="-3.7450"/>
                  <atom elementType="O"
                        id="a26"
                        x3="6.5229"
                        y3="-0.9165"
                        z3="-1.3742"/>
                  <atom elementType="O"
                        id="a27"
                        x3="1.4569"
                        y3="-1.2413"
                        z3="-2.1348"/>
                  <atom elementType="Mo"
                        id="a28"
                        x3="4.9862"
                        y3="-6.7308"
                        z3="-1.3051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.9826"
                        y3="-2.6227"
                        z3="-1.7763"/>
                  <atom elementType="O"
                        id="a30"
                        x3="3.7856"
                        y3="0.2409"
                        z3="-2.3951"/>
                  <atom elementType="O"
                        id="a31"
                        x3="4.3717"
                        y3="-8.3635"
                        z3="-0.9502"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.5881"
                        y3="-4.0970"
                        z3="-5.9312"/>
                  <atom elementType="O"
                        id="a33"
                        x3="4.5580"
                        y3="-0.7329"
                        z3="-5.0956"/>
                  <atom elementType="O"
                        id="a34"
                        x3="1.9596"
                        y3="0.1718"
                        z3="-4.6154"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.9890"
                        y3="-7.0373"
                        z3="-3.0874"/>
                  <atom elementType="O"
                        id="a36"
                        x3="4.4473"
                        y3="-2.4966"
                        z3="-0.1264"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.6380"
                        y3="-4.8398"
                        z3="-6.9829"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.7263"
                        y3="-5.9704"
                        z3="0.1562"/>
                  <atom elementType="Mo"
                        id="a39"
                        x3="5.9514"
                        y3="-2.5961"
                        z3="-1.4719"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6120"
                        y3="-5.0452"
                        z3="-0.1538"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.6317"
                        y3="-2.8094"
                        z3="-0.6430"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.1966"
                        y3="-4.0020"
                        z3="-3.2200"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.0100"
                        y3="-1.5861"
                        z3="-4.9347"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.3711"
                        y3="-6.6243"
                        z3="-3.7278"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.2130"
                        y3="-6.2203"
                        z3="-5.3729"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
               </bondArray>
               <formula concise="H12Mo6O27"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1007.6238000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.4176,-2.7196,-4.2192;4.9185,-4.6264,-1.8477;.7671,-1.584,-2.7397;1.8984,-6.6199,-1.2472;1.8045,-5.0683,-3.9639;2.8771,-7.1437,-5.369;1.0971,-6.9771,-1.6913;.0664,-7.2989,-4.1925;2.2906,-8.9079,-3.4912;3.4404,-6.2718,-2.7009;4.4574,-4.4622,-4.7094;2.357,-3.5592,-1.5302;2.9061,-3.9374,-6.71;.4947,-2.1435,-6.2312;3.0892,-.8349,-3.6434;.383,-5.005,-6.3565;7.1068,-3.4787,-.4112;3.4786,-4.2651,-3.1341;6.5466,-6.6341,-.4309;.9153,-3.6365,-5.32;-.5726,-3.4848,-3.9638;1.7539,-7.2021,-3.6359;4.4129,-2.4243,-2.8473;6.9781,-3.1737,-3.1786;6.2608,-3.5321,-3.745;6.5229,-.9165,-1.3742;1.4569,-1.2413,-2.1348;4.9862,-6.7308,-1.3051;1.9826,-2.6227,-1.7763;3.7856,.2409,-2.3951;4.3717,-8.3635,-.9502;3.5881,-4.097,-5.9312;4.558,-.7329,-5.0956;1.9596,.1718,-4.6154;5.989,-7.0373,-3.0874;4.4473,-2.4966,-.1264;2.638,-4.8398,-6.9829;3.7263,-5.9704,.1562;5.9514,-2.5961,-1.4719;3.612,-5.0452,-.1538;3.6317,-2.8094,-.643;-.1966,-4.002,-3.22;5.01,-1.5861,-4.9347;5.3711,-6.6243,-3.7278;3.213,-6.2203,-5.3729;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="206" startLine="204">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="210" startLine="208">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="219" startLine="212">
                     <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">Jun15-2020 11:01:02</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun15-2020 11:01:01</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 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">Jun15-2020 11:01:00</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>
            </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">-11.76872648</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06238708</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">0.01814217</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">0.06238708</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01814217</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11090179</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">0.03722529</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="2.406529"
                                 y3="-2.7225"
                                 z3="-4.21066"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.920979"
                                 y3="-4.620176"
                                 z3="-1.851867"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.750001"
                                 y3="-1.479442"
                                 z3="-2.819478"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.892622"
                                 y3="-6.614577"
                                 z3="-1.2456"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.801365"
                                 y3="-5.067508"
                                 z3="-3.96178"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.906614"
                                 y3="-7.112444"
                                 z3="-5.355734"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.101562"
                                 y3="-6.968279"
                                 z3="-1.713449"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.093971"
                                 y3="-7.307004"
                                 z3="-4.216004"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.287108"
                                 y3="-8.901567"
                                 z3="-3.517174"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.442348"
                                 y3="-6.268656"
                                 z3="-2.701861"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.431737"
                                 y3="-4.437955"
                                 z3="-4.698919"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.351582"
                                 y3="-3.627571"
                                 z3="-1.508335"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.879043"
                                 y3="-3.902413"
                                 z3="-6.674997"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.45891"
                                 y3="-2.166894"
                                 z3="-6.163191"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.112335"
                                 y3="-0.830841"
                                 z3="-3.687855"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.371102"
                                 y3="-4.951989"
                                 z3="-6.341818"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.098469"
                                 y3="-3.44635"
                                 z3="-0.413913"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.476201"
                                 y3="-4.266469"
                                 z3="-3.126743"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.544157"
                                 y3="-6.635925"
                                 z3="-0.444889"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.891694"
                                 y3="-3.632439"
                                 z3="-5.286712"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.54851"
                                 y3="-3.501826"
                                 z3="-3.90699"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.763731"
                                 y3="-7.210969"
                                 z3="-3.643976"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.395294"
                                 y3="-2.41938"
                                 z3="-2.838457"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.946386"
                                 y3="-3.13396"
                                 z3="-3.183164"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.239561"
                                 y3="-3.49955"
                                 z3="-3.760223"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.501181"
                                 y3="-0.911241"
                                 z3="-1.3665"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.451713"
                                 y3="-1.141594"
                                 z3="-2.22336"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.997446"
                                 y3="-6.726071"
                                 z3="-1.304186"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.904333"
                                 y3="-2.71627"
                                 z3="-1.691018"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.78557"
                                 y3="0.268194"
                                 z3="-2.486979"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.396973"
                                 y3="-8.351293"
                                 z3="-0.956572"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.584573"
                                 y3="-4.098204"
                                 z3="-5.932822"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.585926"
                                 y3="-0.84382"
                                 z3="-5.110436"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.055153"
                                 y3="0.160452"
                                 z3="-4.69457"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.974691"
                                 y3="-7.024384"
                                 z3="-3.088971"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.456329"
                                 y3="-2.52774"
                                 z3="-0.110807"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.624639"
                                 y3="-4.789295"
                                 z3="-7.009131"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.727842"
                                 y3="-5.962721"
                                 z3="0.134387"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="5.945396"
                                 y3="-2.585424"
                                 z3="-1.461291"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.629114"
                                 y3="-5.023925"
                                 z3="-0.141194"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.646513"
                                 y3="-2.911783"
                                 z3="-0.578465"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.206036"
                                 y3="-4.092187"
                                 z3="-3.197848"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.084428"
                                 y3="-1.651786"
                                 z3="-4.859436"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.340656"
                                 y3="-6.661207"
                                 z3="-3.744855"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.249234"
                                 y3="-6.19355"
                                 z3="-5.354471"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.4065,-2.7225,-4.2107;4.921,-4.6202,-1.8519;.75,-1.4794,-2.8195;1.8926,-6.6146,-1.2456;1.8014,-5.0675,-3.9618;2.9066,-7.1124,-5.3557;1.1016,-6.9683,-1.7134;.094,-7.307,-4.216;2.2871,-8.9016,-3.5172;3.4423,-6.2687,-2.7019;4.4317,-4.438,-4.6989;2.3516,-3.6276,-1.5083;2.879,-3.9024,-6.675;.4589,-2.1669,-6.1632;3.1123,-.8308,-3.6879;.3711,-4.952,-6.3418;7.0985,-3.4463,-.4139;3.4762,-4.2665,-3.1267;6.5442,-6.6359,-.4449;.8917,-3.6324,-5.2867;-.5485,-3.5018,-3.907;1.7637,-7.211,-3.644;4.3953,-2.4194,-2.8385;6.9464,-3.134,-3.1832;6.2396,-3.4996,-3.7602;6.5012,-.9112,-1.3665;1.4517,-1.1416,-2.2234;4.9974,-6.7261,-1.3042;1.9043,-2.7163,-1.691;3.7856,.2682,-2.487;4.397,-8.3513,-.9566;3.5846,-4.0982,-5.9328;4.5859,-.8438,-5.1104;2.0552,.1605,-4.6946;5.9747,-7.0244,-3.089;4.4563,-2.5277,-.1108;2.6246,-4.7893,-7.0091;3.7278,-5.9627,.1344;5.9454,-2.5854,-1.4613;3.6291,-5.0239,-.1412;3.6465,-2.9118,-.5785;-.206,-4.0922,-3.1978;5.0844,-1.6518,-4.8594;5.3407,-6.6612,-3.7449;3.2492,-6.1936,-5.3545;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.78291476</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02908081</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">0.00834524</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">0.02908081</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00834524</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18259037</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">0.03549963</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="2.394412"
                                 y3="-2.733028"
                                 z3="-4.208895"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.923534"
                                 y3="-4.612869"
                                 z3="-1.859953"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.8447"
                                 y3="-1.662033"
                                 z3="-2.756537"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.867399"
                                 y3="-6.557466"
                                 z3="-1.25916"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.802446"
                                 y3="-5.067454"
                                 z3="-3.971323"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.937661"
                                 y3="-7.093018"
                                 z3="-5.330327"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.09164"
                                 y3="-6.923202"
                                 z3="-1.744131"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.112816"
                                 y3="-7.307569"
                                 z3="-4.250672"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.266515"
                                 y3="-8.907092"
                                 z3="-3.521548"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.436013"
                                 y3="-6.263242"
                                 z3="-2.697259"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.424145"
                                 y3="-4.444085"
                                 z3="-4.6957"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.348836"
                                 y3="-3.620193"
                                 z3="-1.533096"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.845463"
                                 y3="-3.833215"
                                 z3="-6.654675"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.413186"
                                 y3="-2.178745"
                                 z3="-6.10369"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.114176"
                                 y3="-0.835848"
                                 z3="-3.698809"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.36495"
                                 y3="-4.9114"
                                 z3="-6.351003"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.097175"
                                 y3="-3.422939"
                                 z3="-0.418963"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.482046"
                                 y3="-4.272452"
                                 z3="-3.133166"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.534029"
                                 y3="-6.630189"
                                 z3="-0.43399"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.868053"
                                 y3="-3.63277"
                                 z3="-5.262266"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.52786"
                                 y3="-3.531406"
                                 z3="-3.867013"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.766794"
                                 y3="-7.221619"
                                 z3="-3.648055"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.38711"
                                 y3="-2.420557"
                                 z3="-2.84453"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.930956"
                                 y3="-3.124197"
                                 z3="-3.192397"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.236241"
                                 y3="-3.505598"
                                 z3="-3.77359"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.510752"
                                 y3="-0.906503"
                                 z3="-1.393485"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.532941"
                                 y3="-1.226504"
                                 z3="-2.212205"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.996094"
                                 y3="-6.71737"
                                 z3="-1.285185"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.921445"
                                 y3="-2.729009"
                                 z3="-1.73447"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.765711"
                                 y3="0.280259"
                                 z3="-2.520717"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.398224"
                                 y3="-8.336637"
                                 z3="-0.936402"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.570605"
                                 y3="-4.013766"
                                 z3="-5.935949"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.574105"
                                 y3="-0.925779"
                                 z3="-5.100561"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.09942"
                                 y3="0.146984"
                                 z3="-4.723375"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.948264"
                                 y3="-7.025123"
                                 z3="-3.064588"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.451006"
                                 y3="-2.49134"
                                 z3="-0.151756"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.640729"
                                 y3="-4.712352"
                                 z3="-7.03839"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.703591"
                                 y3="-5.957268"
                                 z3="0.116373"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="5.954539"
                                 y3="-2.576571"
                                 z3="-1.468494"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.604688"
                                 y3="-5.01239"
                                 z3="-0.132048"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.627049"
                                 y3="-2.829688"
                                 z3="-0.621312"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.228753"
                                 y3="-4.194073"
                                 z3="-3.20329"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.139145"
                                 y3="-1.658471"
                                 z3="-4.770074"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.293644"
                                 y3="-6.736154"
                                 z3="-3.736251"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.284833"
                                 y3="-6.176595"
                                 z3="-5.329388"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3944,-2.733,-4.2089;4.9235,-4.6129,-1.86;.8447,-1.662,-2.7565;1.8674,-6.5575,-1.2592;1.8024,-5.0675,-3.9713;2.9377,-7.093,-5.3303;1.0916,-6.9232,-1.7441;.1128,-7.3076,-4.2507;2.2665,-8.9071,-3.5215;3.436,-6.2632,-2.6973;4.4241,-4.4441,-4.6957;2.3488,-3.6202,-1.5331;2.8455,-3.8332,-6.6547;.4132,-2.1787,-6.1037;3.1142,-.8358,-3.6988;.3649,-4.9114,-6.351;7.0972,-3.4229,-.419;3.482,-4.2725,-3.1332;6.534,-6.6302,-.434;.8681,-3.6328,-5.2623;-.5279,-3.5314,-3.867;1.7668,-7.2216,-3.6481;4.3871,-2.4206,-2.8445;6.931,-3.1242,-3.1924;6.2362,-3.5056,-3.7736;6.5108,-.9065,-1.3935;1.5329,-1.2265,-2.2122;4.9961,-6.7174,-1.2852;1.9214,-2.729,-1.7345;3.7657,.2803,-2.5207;4.3982,-8.3366,-.9364;3.5706,-4.0138,-5.9359;4.5741,-.9258,-5.1006;2.0994,.147,-4.7234;5.9483,-7.0251,-3.0646;4.451,-2.4913,-.1518;2.6407,-4.7124,-7.0384;3.7036,-5.9573,.1164;5.9545,-2.5766,-1.4685;3.6047,-5.0124,-.132;3.627,-2.8297,-.6213;-.2288,-4.1941,-3.2033;5.1391,-1.6585,-4.7701;5.2936,-6.7362,-3.7363;3.2848,-6.1766,-5.3294;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.78816448</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02849114</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">0.00757096</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">0.02849114</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00757096</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08538514</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">0.02387238</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="2.380002"
                                 y3="-2.741255"
                                 z3="-4.200981"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.932541"
                                 y3="-4.612795"
                                 z3="-1.866846"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.825397"
                                 y3="-1.608395"
                                 z3="-2.815256"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.861469"
                                 y3="-6.533781"
                                 z3="-1.282796"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.803691"
                                 y3="-5.072254"
                                 z3="-3.97571"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.962866"
                                 y3="-7.083492"
                                 z3="-5.320718"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.093816"
                                 y3="-6.910621"
                                 z3="-1.771514"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.128455"
                                 y3="-7.315792"
                                 z3="-4.283514"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.270456"
                                 y3="-8.927765"
                                 z3="-3.532043"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.438689"
                                 y3="-6.263958"
                                 z3="-2.699814"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.423558"
                                 y3="-4.439276"
                                 z3="-4.700102"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.372842"
                                 y3="-3.638379"
                                 z3="-1.51956"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.8084"
                                 y3="-3.808381"
                                 z3="-6.636315"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.367483"
                                 y3="-2.165364"
                                 z3="-6.051376"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.116696"
                                 y3="-0.83655"
                                 z3="-3.709096"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.348262"
                                 y3="-4.903415"
                                 z3="-6.354369"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.103414"
                                 y3="-3.416237"
                                 z3="-0.411073"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.48775"
                                 y3="-4.279299"
                                 z3="-3.135187"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.547547"
                                 y3="-6.624919"
                                 z3="-0.429578"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.845862"
                                 y3="-3.637245"
                                 z3="-5.236404"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.526269"
                                 y3="-3.564018"
                                 z3="-3.828677"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.777602"
                                 y3="-7.236874"
                                 z3="-3.656987"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.373131"
                                 y3="-2.420847"
                                 z3="-2.833948"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.921752"
                                 y3="-3.109357"
                                 z3="-3.188644"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.237264"
                                 y3="-3.521961"
                                 z3="-3.759738"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.508272"
                                 y3="-0.896216"
                                 z3="-1.394974"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.511142"
                                 y3="-1.166802"
                                 z3="-2.271537"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="5.004912"
                                 y3="-6.716449"
                                 z3="-1.277535"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.00683"
                                 y3="-2.725332"
                                 z3="-1.700706"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.756432"
                                 y3="0.301816"
                                 z3="-2.534606"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.405119"
                                 y3="-8.33838"
                                 z3="-0.925721"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.529939"
                                 y3="-4.001295"
                                 z3="-5.924698"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.582222"
                                 y3="-0.977871"
                                 z3="-5.081934"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.150353"
                                 y3="0.150088"
                                 z3="-4.786778"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.939947"
                                 y3="-7.035182"
                                 z3="-3.052601"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.45021"
                                 y3="-2.49503"
                                 z3="-0.160746"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.627184"
                                 y3="-4.672971"
                                 z3="-7.059429"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.698191"
                                 y3="-5.957515"
                                 z3="0.098813"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="5.957886"
                                 y3="-2.572126"
                                 z3="-1.462646"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.591929"
                                 y3="-5.012287"
                                 z3="-0.144904"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.629675"
                                 y3="-2.835777"
                                 z3="-0.633549"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.251485"
                                 y3="-4.268138"
                                 z3="-3.19978"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.174684"
                                 y3="-1.658572"
                                 z3="-4.69576"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.268315"
                                 y3="-6.796092"
                                 z3="-3.726225"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.306035"
                                 y3="-6.164172"
                                 z3="-5.316753"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.38,-2.7413,-4.201;4.9325,-4.6128,-1.8668;.8254,-1.6084,-2.8153;1.8615,-6.5338,-1.2828;1.8037,-5.0723,-3.9757;2.9629,-7.0835,-5.3207;1.0938,-6.9106,-1.7715;.1285,-7.3158,-4.2835;2.2705,-8.9278,-3.532;3.4387,-6.264,-2.6998;4.4236,-4.4393,-4.7001;2.3728,-3.6384,-1.5196;2.8084,-3.8084,-6.6363;.3675,-2.1654,-6.0514;3.1167,-.8366,-3.7091;.3483,-4.9034,-6.3544;7.1034,-3.4162,-.4111;3.4878,-4.2793,-3.1352;6.5475,-6.6249,-.4296;.8459,-3.6372,-5.2364;-.5263,-3.564,-3.8287;1.7776,-7.2369,-3.657;4.3731,-2.4208,-2.8339;6.9218,-3.1094,-3.1886;6.2373,-3.522,-3.7597;6.5083,-.8962,-1.395;1.5111,-1.1668,-2.2715;5.0049,-6.7164,-1.2775;2.0068,-2.7253,-1.7007;3.7564,.3018,-2.5346;4.4051,-8.3384,-.9257;3.5299,-4.0013,-5.9247;4.5822,-.9779,-5.0819;2.1504,.1501,-4.7868;5.9399,-7.0352,-3.0526;4.4502,-2.495,-.1607;2.6272,-4.673,-7.0594;3.6982,-5.9575,.0988;5.9579,-2.5721,-1.4626;3.5919,-5.0123,-.1449;3.6297,-2.8358,-.6335;-.2515,-4.2681,-3.1998;5.1747,-1.6586,-4.6958;5.2683,-6.7961,-3.7262;3.306,-6.1642,-5.3168;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.79155631</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02277288</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">0.00569890</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">0.02277288</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00569890</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10926140</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">0.03505139</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="2.353315"
                                 y3="-2.745768"
                                 z3="-4.196146"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.946659"
                                 y3="-4.601565"
                                 z3="-1.88216"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.876386"
                                 y3="-1.632176"
                                 z3="-2.784668"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.843233"
                                 y3="-6.503774"
                                 z3="-1.323966"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.806203"
                                 y3="-5.075332"
                                 z3="-3.995329"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.010861"
                                 y3="-7.093262"
                                 z3="-5.299105"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.085548"
                                 y3="-6.890232"
                                 z3="-1.819896"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.157719"
                                 y3="-7.327979"
                                 z3="-4.34589"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.276773"
                                 y3="-8.959923"
                                 z3="-3.529044"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.436987"
                                 y3="-6.252931"
                                 z3="-2.70165"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.422056"
                                 y3="-4.425289"
                                 z3="-4.716436"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.356119"
                                 y3="-3.647667"
                                 z3="-1.528839"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.755243"
                                 y3="-3.767368"
                                 z3="-6.626565"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.299306"
                                 y3="-2.134348"
                                 z3="-5.981984"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.113349"
                                 y3="-0.828941"
                                 z3="-3.715573"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.331382"
                                 y3="-4.897863"
                                 z3="-6.375972"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.141457"
                                 y3="-3.39908"
                                 z3="-0.427605"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.493204"
                                 y3="-4.28086"
                                 z3="-3.144709"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.558738"
                                 y3="-6.592816"
                                 z3="-0.404316"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.817717"
                                 y3="-3.642805"
                                 z3="-5.21397"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.539289"
                                 y3="-3.619486"
                                 z3="-3.800472"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.794571"
                                 y3="-7.257861"
                                 z3="-3.670787"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.348614"
                                 y3="-2.411605"
                                 z3="-2.818381"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.894309"
                                 y3="-3.082218"
                                 z3="-3.208889"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.224788"
                                 y3="-3.565485"
                                 z3="-3.740777"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.519628"
                                 y3="-0.872292"
                                 z3="-1.424318"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.534032"
                                 y3="-1.089147"
                                 z3="-2.301697"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="5.008268"
                                 y3="-6.69745"
                                 z3="-1.25269"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.999855"
                                 y3="-2.74158"
                                 z3="-1.739564"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.749821"
                                 y3="0.338234"
                                 z3="-2.543767"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.396096"
                                 y3="-8.318429"
                                 z3="-0.880285"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.4764"
                                 y3="-3.971803"
                                 z3="-5.929252"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.588819"
                                 y3="-1.027666"
                                 z3="-5.050113"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.221297"
                                 y3="0.166415"
                                 z3="-4.874547"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.920982"
                                 y3="-7.059313"
                                 z3="-3.014584"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.50224"
                                 y3="-2.517766"
                                 z3="-0.139943"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.613071"
                                 y3="-4.609682"
                                 z3="-7.102844"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.683192"
                                 y3="-5.917299"
                                 z3="0.074486"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="5.973332"
                                 y3="-2.556928"
                                 z3="-1.467996"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.566702"
                                 y3="-4.975115"
                                 z3="-0.180889"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.69945"
                                 y3="-2.945038"
                                 z3="-0.573324"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.292527"
                                 y3="-4.366774"
                                 z3="-3.213333"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.207091"
                                 y3="-1.643463"
                                 z3="-4.601399"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.225578"
                                 y3="-6.897909"
                                 z3="-3.687165"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.35189"
                                 y3="-6.170896"
                                 z3="-5.295958"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3533,-2.7458,-4.1961;4.9467,-4.6016,-1.8822;.8764,-1.6322,-2.7847;1.8432,-6.5038,-1.324;1.8062,-5.0753,-3.9953;3.0109,-7.0933,-5.2991;1.0855,-6.8902,-1.8199;.1577,-7.328,-4.3459;2.2768,-8.9599,-3.529;3.437,-6.2529,-2.7016;4.4221,-4.4253,-4.7164;2.3561,-3.6477,-1.5288;2.7552,-3.7674,-6.6266;.2993,-2.1343,-5.982;3.1133,-.8289,-3.7156;.3314,-4.8979,-6.376;7.1415,-3.3991,-.4276;3.4932,-4.2809,-3.1447;6.5587,-6.5928,-.4043;.8177,-3.6428,-5.214;-.5393,-3.6195,-3.8005;1.7946,-7.2579,-3.6708;4.3486,-2.4116,-2.8184;6.8943,-3.0822,-3.2089;6.2248,-3.5655,-3.7408;6.5196,-.8723,-1.4243;1.534,-1.0891,-2.3017;5.0083,-6.6974,-1.2527;1.9999,-2.7416,-1.7396;3.7498,.3382,-2.5438;4.3961,-8.3184,-.8803;3.4764,-3.9718,-5.9293;4.5888,-1.0277,-5.0501;2.2213,.1664,-4.8745;5.921,-7.0593,-3.0146;4.5022,-2.5178,-.1399;2.6131,-4.6097,-7.1028;3.6832,-5.9173,.0745;5.9733,-2.5569,-1.468;3.5667,-4.9751,-.1809;3.6995,-2.945,-.5733;-.2925,-4.3668,-3.2133;5.2071,-1.6435,-4.6014;5.2256,-6.8979,-3.6872;3.3519,-6.1709,-5.296;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.79367404</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02152870</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">0.00500132</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">0.02152870</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00500132</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08157876</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">0.01178584</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="2.350172"
                                 y3="-2.743639"
                                 z3="-4.191686"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.951588"
                                 y3="-4.604714"
                                 z3="-1.885662"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.885314"
                                 y3="-1.654794"
                                 z3="-2.801515"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.842164"
                                 y3="-6.516022"
                                 z3="-1.328792"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.806638"
                                 y3="-5.075955"
                                 z3="-4.000048"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.020152"
                                 y3="-7.109331"
                                 z3="-5.294577"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.083056"
                                 y3="-6.901666"
                                 z3="-1.823504"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.163746"
                                 y3="-7.332808"
                                 z3="-4.355733"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.276883"
                                 y3="-8.965656"
                                 z3="-3.521831"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.435661"
                                 y3="-6.252112"
                                 z3="-2.702882"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.420418"
                                 y3="-4.421739"
                                 z3="-4.722228"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.357396"
                                 y3="-3.658388"
                                 z3="-1.513593"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.747643"
                                 y3="-3.745326"
                                 z3="-6.62895"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.288169"
                                 y3="-2.124172"
                                 z3="-5.956856"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.117406"
                                 y3="-0.827403"
                                 z3="-3.709715"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.326928"
                                 y3="-4.893267"
                                 z3="-6.373448"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.145884"
                                 y3="-3.402144"
                                 z3="-0.427028"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.494457"
                                 y3="-4.282158"
                                 z3="-3.146043"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.559169"
                                 y3="-6.592053"
                                 z3="-0.402497"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.815867"
                                 y3="-3.641025"
                                 z3="-5.208877"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.551751"
                                 y3="-3.634615"
                                 z3="-3.797394"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.795977"
                                 y3="-7.263002"
                                 z3="-3.673078"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.346286"
                                 y3="-2.41252"
                                 z3="-2.813046"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.892566"
                                 y3="-3.077987"
                                 z3="-3.214678"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.222287"
                                 y3="-3.567456"
                                 z3="-3.741144"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.525907"
                                 y3="-0.875602"
                                 z3="-1.42579"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.530972"
                                 y3="-1.097956"
                                 z3="-2.317465"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="5.008627"
                                 y3="-6.699574"
                                 z3="-1.250626"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.00249"
                                 y3="-2.745943"
                                 z3="-1.710773"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.756172"
                                 y3="0.335608"
                                 z3="-2.535419"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.393806"
                                 y3="-8.318059"
                                 z3="-0.873597"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.479568"
                                 y3="-3.93841"
                                 z3="-5.938701"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.605846"
                                 y3="-1.02426"
                                 z3="-5.040236"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.240558"
                                 y3="0.166294"
                                 z3="-4.884337"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.917698"
                                 y3="-7.066856"
                                 z3="-3.014224"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.497785"
                                 y3="-2.498053"
                                 z3="-0.149121"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.612925"
                                 y3="-4.590742"
                                 z3="-7.103293"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.683921"
                                 y3="-5.918771"
                                 z3="0.076516"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="5.978023"
                                 y3="-2.558097"
                                 z3="-1.468555"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.554439"
                                 y3="-4.981725"
                                 z3="-0.188786"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.679172"
                                 y3="-2.863459"
                                 z3="-0.609539"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.292578"
                                 y3="-4.374365"
                                 z3="-3.205053"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.2032"
                                 y3="-1.668936"
                                 z3="-4.601009"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.217413"
                                 y3="-6.904931"
                                 z3="-3.682867"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.360443"
                                 y3="-6.186742"
                                 z3="-5.294633"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3502,-2.7436,-4.1917;4.9516,-4.6047,-1.8857;.8853,-1.6548,-2.8015;1.8422,-6.516,-1.3288;1.8066,-5.076,-4;3.0202,-7.1093,-5.2946;1.0831,-6.9017,-1.8235;.1637,-7.3328,-4.3557;2.2769,-8.9657,-3.5218;3.4357,-6.2521,-2.7029;4.4204,-4.4217,-4.7222;2.3574,-3.6584,-1.5136;2.7476,-3.7453,-6.6289;.2882,-2.1242,-5.9569;3.1174,-.8274,-3.7097;.3269,-4.8933,-6.3734;7.1459,-3.4021,-.427;3.4945,-4.2822,-3.146;6.5592,-6.5921,-.4025;.8159,-3.641,-5.2089;-.5518,-3.6346,-3.7974;1.796,-7.263,-3.6731;4.3463,-2.4125,-2.813;6.8926,-3.078,-3.2147;6.2223,-3.5675,-3.7411;6.5259,-.8756,-1.4258;1.531,-1.098,-2.3175;5.0086,-6.6996,-1.2506;2.0025,-2.7459,-1.7108;3.7562,.3356,-2.5354;4.3938,-8.3181,-.8736;3.4796,-3.9384,-5.9387;4.6058,-1.0243,-5.0402;2.2406,.1663,-4.8843;5.9177,-7.0669,-3.0142;4.4978,-2.4981,-.1491;2.6129,-4.5907,-7.1033;3.6839,-5.9188,.0765;5.978,-2.5581,-1.4686;3.5544,-4.9817,-.1888;3.6792,-2.8635,-.6095;-.2926,-4.3744,-3.2051;5.2032,-1.6689,-4.601;5.2174,-6.9049,-3.6829;3.3604,-6.1867,-5.2946;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.79515715</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01702846</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">0.00437451</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">0.01702846</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00437451</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06013649</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">0.01705303</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="2.339622"
                                 y3="-2.739201"
                                 z3="-4.185061"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.964764"
                                 y3="-4.606604"
                                 z3="-1.901955"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.900259"
                                 y3="-1.688728"
                                 z3="-2.848167"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.832956"
                                 y3="-6.511029"
                                 z3="-1.345191"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.806143"
                                 y3="-5.075816"
                                 z3="-4.012568"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.042543"
                                 y3="-7.114997"
                                 z3="-5.281954"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.078033"
                                 y3="-6.911495"
                                 z3="-1.835089"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.182358"
                                 y3="-7.345804"
                                 z3="-4.3826"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.277658"
                                 y3="-8.973356"
                                 z3="-3.506072"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.430994"
                                 y3="-6.244037"
                                 z3="-2.704979"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.413634"
                                 y3="-4.411724"
                                 z3="-4.735482"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.359547"
                                 y3="-3.666897"
                                 z3="-1.491324"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.735828"
                                 y3="-3.712467"
                                 z3="-6.61859"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.259136"
                                 y3="-2.112089"
                                 z3="-5.89672"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.122069"
                                 y3="-0.822081"
                                 z3="-3.702294"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.318463"
                                 y3="-4.872023"
                                 z3="-6.376385"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.157238"
                                 y3="-3.393332"
                                 z3="-0.435684"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.497099"
                                 y3="-4.282057"
                                 z3="-3.154215"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.554908"
                                 y3="-6.581185"
                                 z3="-0.395637"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.809232"
                                 y3="-3.63949"
                                 z3="-5.198076"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.573818"
                                 y3="-3.676433"
                                 z3="-3.788523"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.800583"
                                 y3="-7.274024"
                                 z3="-3.678301"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.333758"
                                 y3="-2.411571"
                                 z3="-2.803003"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.887113"
                                 y3="-3.053769"
                                 z3="-3.232256"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.227252"
                                 y3="-3.574624"
                                 z3="-3.742671"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.528198"
                                 y3="-0.874571"
                                 z3="-1.433449"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.523631"
                                 y3="-1.110984"
                                 z3="-2.3590"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="5.008243"
                                 y3="-6.695259"
                                 z3="-1.242337"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.019094"
                                 y3="-2.750864"
                                 z3="-1.675416"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.754444"
                                 y3="0.336522"
                                 z3="-2.528266"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.386989"
                                 y3="-8.304229"
                                 z3="-0.847851"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.47273"
                                 y3="-3.90971"
                                 z3="-5.93521"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.642175"
                                 y3="-1.028989"
                                 z3="-5.016442"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.288844"
                                 y3="0.164827"
                                 z3="-4.909427"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.907066"
                                 y3="-7.08711"
                                 z3="-3.007242"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.502578"
                                 y3="-2.50232"
                                 z3="-0.153295"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.608849"
                                 y3="-4.553237"
                                 z3="-7.104123"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.684436"
                                 y3="-5.895473"
                                 z3="0.072977"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="5.98604"
                                 y3="-2.554344"
                                 z3="-1.473671"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.527466"
                                 y3="-4.969845"
                                 z3="-0.21896"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.681774"
                                 y3="-2.844927"
                                 z3="-0.625101"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.290665"
                                 y3="-4.407042"
                                 z3="-3.195123"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.202042"
                                 y3="-1.712078"
                                 z3="-4.58348"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.198226"
                                 y3="-6.931733"
                                 z3="-3.669548"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.360937"
                                 y3="-6.184333"
                                 z3="-5.294554"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3396,-2.7392,-4.1851;4.9648,-4.6066,-1.902;.9003,-1.6887,-2.8482;1.833,-6.511,-1.3452;1.8061,-5.0758,-4.0126;3.0425,-7.115,-5.282;1.078,-6.9115,-1.8351;.1824,-7.3458,-4.3826;2.2777,-8.9734,-3.5061;3.431,-6.244,-2.705;4.4136,-4.4117,-4.7355;2.3595,-3.6669,-1.4913;2.7358,-3.7125,-6.6186;.2591,-2.1121,-5.8967;3.1221,-.8221,-3.7023;.3185,-4.872,-6.3764;7.1572,-3.3933,-.4357;3.4971,-4.2821,-3.1542;6.5549,-6.5812,-.3956;.8092,-3.6395,-5.1981;-.5738,-3.6764,-3.7885;1.8006,-7.274,-3.6783;4.3338,-2.4116,-2.803;6.8871,-3.0538,-3.2323;6.2273,-3.5746,-3.7427;6.5282,-.8746,-1.4334;1.5236,-1.111,-2.359;5.0082,-6.6953,-1.2423;2.0191,-2.7509,-1.6754;3.7544,.3365,-2.5283;4.387,-8.3042,-.8479;3.4727,-3.9097,-5.9352;4.6422,-1.029,-5.0164;2.2888,.1648,-4.9094;5.9071,-7.0871,-3.0072;4.5026,-2.5023,-.1533;2.6088,-4.5532,-7.1041;3.6844,-5.8955,.073;5.986,-2.5543,-1.4737;3.5275,-4.9698,-.219;3.6818,-2.8449,-.6251;-.2907,-4.407,-3.1951;5.202,-1.7121,-4.5835;5.1982,-6.9317,-3.6695;3.3609,-6.1843,-5.2946;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.79676860</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01494664</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">0.00260285</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">0.01494664</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00260285</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08453205</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">0.02473891</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="2.325579"
                                 y3="-2.738372"
                                 z3="-4.179029"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.982046"
                                 y3="-4.607164"
                                 z3="-1.924835"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.936621"
                                 y3="-1.693333"
                                 z3="-2.839391"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.809311"
                                 y3="-6.487763"
                                 z3="-1.372062"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.808878"
                                 y3="-5.080113"
                                 z3="-4.034361"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.082685"
                                 y3="-7.140758"
                                 z3="-5.259123"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.065842"
                                 y3="-6.914387"
                                 z3="-1.85706"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.212257"
                                 y3="-7.370643"
                                 z3="-4.426759"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.281389"
                                 y3="-8.989149"
                                 z3="-3.480001"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.424232"
                                 y3="-6.232444"
                                 z3="-2.704744"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.410605"
                                 y3="-4.401512"
                                 z3="-4.749477"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.353997"
                                 y3="-3.688002"
                                 z3="-1.470953"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.698099"
                                 y3="-3.662782"
                                 z3="-6.634297"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.207476"
                                 y3="-2.102185"
                                 z3="-5.812188"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.127578"
                                 y3="-0.815513"
                                 z3="-3.696621"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.307619"
                                 y3="-4.84442"
                                 z3="-6.396619"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.173968"
                                 y3="-3.378409"
                                 z3="-0.449367"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.501337"
                                 y3="-4.283372"
                                 z3="-3.167653"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.548293"
                                 y3="-6.562019"
                                 z3="-0.377287"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.800323"
                                 y3="-3.644457"
                                 z3="-5.186801"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.590111"
                                 y3="-3.746828"
                                 z3="-3.774226"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.810494"
                                 y3="-7.294091"
                                 z3="-3.684262"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.312652"
                                 y3="-2.410632"
                                 z3="-2.78866"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.873945"
                                 y3="-3.024341"
                                 z3="-3.255351"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.235498"
                                 y3="-3.594988"
                                 z3="-3.738771"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.530727"
                                 y3="-0.867489"
                                 z3="-1.447112"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.536704"
                                 y3="-1.069169"
                                 z3="-2.380423"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="5.006165"
                                 y3="-6.685765"
                                 z3="-1.224946"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.024754"
                                 y3="-2.773123"
                                 z3="-1.654333"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.754333"
                                 y3="0.349849"
                                 z3="-2.530035"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.378457"
                                 y3="-8.285802"
                                 z3="-0.808859"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.45035"
                                 y3="-3.870007"
                                 z3="-5.971159"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.682667"
                                 y3="-1.046628"
                                 z3="-4.989117"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.353276"
                                 y3="0.161501"
                                 z3="-4.948913"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.892324"
                                 y3="-7.11307"
                                 z3="-2.988432"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.520098"
                                 y3="-2.507809"
                                 z3="-0.148342"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.576739"
                                 y3="-4.489866"
                                 z3="-7.144209"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.67812"
                                 y3="-5.864066"
                                 z3="0.068582"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="5.995254"
                                 y3="-2.546859"
                                 z3="-1.480994"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.479699"
                                 y3="-4.956274"
                                 z3="-0.255176"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.696227"
                                 y3="-2.844337"
                                 z3="-0.617487"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.276443"
                                 y3="-4.473997"
                                 z3="-3.192518"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.214564"
                                 y3="-1.743086"
                                 z3="-4.542409"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.174428"
                                 y3="-6.972749"
                                 z3="-3.645109"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.38141"
                                 y3="-6.204112"
                                 z3="-5.291425"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3256,-2.7384,-4.179;4.982,-4.6072,-1.9248;.9366,-1.6933,-2.8394;1.8093,-6.4878,-1.3721;1.8089,-5.0801,-4.0344;3.0827,-7.1408,-5.2591;1.0658,-6.9144,-1.8571;.2123,-7.3706,-4.4268;2.2814,-8.9891,-3.48;3.4242,-6.2324,-2.7047;4.4106,-4.4015,-4.7495;2.354,-3.688,-1.471;2.6981,-3.6628,-6.6343;.2075,-2.1022,-5.8122;3.1276,-.8155,-3.6966;.3076,-4.8444,-6.3966;7.174,-3.3784,-.4494;3.5013,-4.2834,-3.1677;6.5483,-6.562,-.3773;.8003,-3.6445,-5.1868;-.5901,-3.7468,-3.7742;1.8105,-7.2941,-3.6843;4.3127,-2.4106,-2.7887;6.8739,-3.0243,-3.2554;6.2355,-3.595,-3.7388;6.5307,-.8675,-1.4471;1.5367,-1.0692,-2.3804;5.0062,-6.6858,-1.2249;2.0248,-2.7731,-1.6543;3.7543,.3498,-2.53;4.3785,-8.2858,-.8089;3.4503,-3.87,-5.9712;4.6827,-1.0466,-4.9891;2.3533,.1615,-4.9489;5.8923,-7.1131,-2.9884;4.5201,-2.5078,-.1483;2.5767,-4.4899,-7.1442;3.6781,-5.8641,.0686;5.9953,-2.5469,-1.481;3.4797,-4.9563,-.2552;3.6962,-2.8443,-.6175;-.2764,-4.474,-3.1925;5.2146,-1.7431,-4.5424;5.1744,-6.9727,-3.6451;3.3814,-6.2041,-5.2914;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.79800056</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01502962</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">0.00253331</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">0.01502962</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00253331</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06166687</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">0.01829362</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="2.314947"
                                 y3="-2.737827"
                                 z3="-4.174265"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.995132"
                                 y3="-4.608481"
                                 z3="-1.950363"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.951346"
                                 y3="-1.693626"
                                 z3="-2.827946"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.7797"
                                 y3="-6.447522"
                                 z3="-1.388688"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.807965"
                                 y3="-5.084075"
                                 z3="-4.050804"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.098213"
                                 y3="-7.170184"
                                 z3="-5.238326"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.046305"
                                 y3="-6.900251"
                                 z3="-1.864676"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.221143"
                                 y3="-7.387062"
                                 z3="-4.447404"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.270403"
                                 y3="-8.997864"
                                 z3="-3.445436"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.413484"
                                 y3="-6.22285"
                                 z3="-2.702621"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.401966"
                                 y3="-4.396674"
                                 z3="-4.764204"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.349206"
                                 y3="-3.709746"
                                 z3="-1.456196"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.709947"
                                 y3="-3.623782"
                                 z3="-6.615577"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.1762"
                                 y3="-2.101755"
                                 z3="-5.765761"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.124238"
                                 y3="-0.809403"
                                 z3="-3.687468"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.319026"
                                 y3="-4.822401"
                                 z3="-6.434846"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.191733"
                                 y3="-3.371431"
                                 z3="-0.476538"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.501845"
                                 y3="-4.283687"
                                 z3="-3.182159"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.545475"
                                 y3="-6.549811"
                                 z3="-0.373293"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.800781"
                                 y3="-3.652185"
                                 z3="-5.190033"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.598008"
                                 y3="-3.808494"
                                 z3="-3.780814"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.807003"
                                 y3="-7.306798"
                                 z3="-3.679575"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.293823"
                                 y3="-2.411354"
                                 z3="-2.78184"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.861653"
                                 y3="-3.008071"
                                 z3="-3.285753"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.240366"
                                 y3="-3.615287"
                                 z3="-3.745695"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.535635"
                                 y3="-0.863473"
                                 z3="-1.468789"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.537585"
                                 y3="-1.046847"
                                 z3="-2.382962"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="5.003336"
                                 y3="-6.678242"
                                 z3="-1.217644"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.023674"
                                 y3="-2.795902"
                                 z3="-1.638521"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.747215"
                                 y3="0.365439"
                                 z3="-2.528984"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.374285"
                                 y3="-8.273898"
                                 z3="-0.786012"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.453158"
                                 y3="-3.834963"
                                 z3="-5.946436"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.699002"
                                 y3="-1.048073"
                                 z3="-4.975863"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.369177"
                                 y3="0.153315"
                                 z3="-4.962662"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.876309"
                                 y3="-7.131593"
                                 z3="-2.983935"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.546119"
                                 y3="-2.515686"
                                 z3="-0.143181"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.600712"
                                 y3="-4.442668"
                                 z3="-7.141331"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.679217"
                                 y3="-5.837045"
                                 z3="0.065929"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.003553"
                                 y3="-2.543586"
                                 z3="-1.497549"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.446258"
                                 y3="-4.944841"
                                 z3="-0.280709"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.720525"
                                 y3="-2.86284"
                                 z3="-0.599163"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.255004"
                                 y3="-4.529042"
                                 z3="-3.20766"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.225551"
                                 y3="-1.740639"
                                 z3="-4.517308"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.155893"
                                 y3="-6.988453"
                                 z3="-3.637642"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.384375"
                                 y3="-6.230875"
                                 z3="-5.291613"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3149,-2.7378,-4.1743;4.9951,-4.6085,-1.9504;.9513,-1.6936,-2.8279;1.7797,-6.4475,-1.3887;1.808,-5.0841,-4.0508;3.0982,-7.1702,-5.2383;1.0463,-6.9003,-1.8647;.2211,-7.3871,-4.4474;2.2704,-8.9979,-3.4454;3.4135,-6.2229,-2.7026;4.402,-4.3967,-4.7642;2.3492,-3.7097,-1.4562;2.7099,-3.6238,-6.6156;.1762,-2.1018,-5.7658;3.1242,-.8094,-3.6875;.319,-4.8224,-6.4348;7.1917,-3.3714,-.4765;3.5018,-4.2837,-3.1822;6.5455,-6.5498,-.3733;.8008,-3.6522,-5.19;-.598,-3.8085,-3.7808;1.807,-7.3068,-3.6796;4.2938,-2.4114,-2.7818;6.8617,-3.0081,-3.2858;6.2404,-3.6153,-3.7457;6.5356,-.8635,-1.4688;1.5376,-1.0468,-2.383;5.0033,-6.6782,-1.2176;2.0237,-2.7959,-1.6385;3.7472,.3654,-2.529;4.3743,-8.2739,-.786;3.4532,-3.835,-5.9464;4.699,-1.0481,-4.9759;2.3692,.1533,-4.9627;5.8763,-7.1316,-2.9839;4.5461,-2.5157,-.1432;2.6007,-4.4427,-7.1413;3.6792,-5.837,.0659;6.0036,-2.5436,-1.4975;3.4463,-4.9448,-.2807;3.7205,-2.8628,-.5992;-.255,-4.529,-3.2077;5.2256,-1.7406,-4.5173;5.1559,-6.9885,-3.6376;3.3844,-6.2309,-5.2916;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.79882318</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01335532</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">0.00261929</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">0.01335532</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261929</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11278841</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">0.03466131</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="2.310591"
                                 y3="-2.739058"
                                 z3="-4.161586"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.021282"
                                 y3="-4.611713"
                                 z3="-1.988684"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.967494"
                                 y3="-1.705637"
                                 z3="-2.810162"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.712514"
                                 y3="-6.338538"
                                 z3="-1.421038"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.815338"
                                 y3="-5.092121"
                                 z3="-4.077984"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.11718"
                                 y3="-7.222449"
                                 z3="-5.195219"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.001364"
                                 y3="-6.845276"
                                 z3="-1.874683"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.231626"
                                 y3="-7.408009"
                                 z3="-4.471827"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.23962"
                                 y3="-9.006127"
                                 z3="-3.368634"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.394655"
                                 y3="-6.20656"
                                 z3="-2.68832"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.404885"
                                 y3="-4.395883"
                                 z3="-4.7780"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.348674"
                                 y3="-3.756612"
                                 z3="-1.428344"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.708515"
                                 y3="-3.562376"
                                 z3="-6.638982"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.12478"
                                 y3="-2.111497"
                                 z3="-5.689495"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.118195"
                                 y3="-0.79941"
                                 z3="-3.660474"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.353412"
                                 y3="-4.778075"
                                 z3="-6.509753"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.224992"
                                 y3="-3.365709"
                                 z3="-0.522887"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.509065"
                                 y3="-4.283513"
                                 z3="-3.203766"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.537908"
                                 y3="-6.533655"
                                 z3="-0.356506"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.816227"
                                 y3="-3.666785"
                                 z3="-5.200782"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.587535"
                                 y3="-3.921283"
                                 z3="-3.798746"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.796315"
                                 y3="-7.322673"
                                 z3="-3.659822"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.267416"
                                 y3="-2.413746"
                                 z3="-2.766233"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.845144"
                                 y3="-2.982076"
                                 z3="-3.334033"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.254228"
                                 y3="-3.641355"
                                 z3="-3.759522"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.547957"
                                 y3="-0.858897"
                                 z3="-1.500701"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.531699"
                                 y3="-1.036419"
                                 z3="-2.369446"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.995461"
                                 y3="-6.665108"
                                 z3="-1.197775"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.030391"
                                 y3="-2.841526"
                                 z3="-1.602402"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.728554"
                                 y3="0.397453"
                                 z3="-2.51711"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.365995"
                                 y3="-8.255762"
                                 z3="-0.744906"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.456001"
                                 y3="-3.807338"
                                 z3="-5.988003"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.720189"
                                 y3="-1.032961"
                                 z3="-4.947472"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.362029"
                                 y3="0.129189"
                                 z3="-4.960128"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.848696"
                                 y3="-7.163525"
                                 z3="-2.967058"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.594152"
                                 y3="-2.532825"
                                 z3="-0.133536"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.588618"
                                 y3="-4.355479"
                                 z3="-7.200245"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.681314"
                                 y3="-5.786767"
                                 z3="0.067085"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.020543"
                                 y3="-2.541154"
                                 z3="-1.5228"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.386212"
                                 y3="-4.925899"
                                 z3="-0.317249"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.771618"
                                 y3="-2.911807"
                                 z3="-0.564248"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.19305"
                                 y3="-4.633445"
                                 z3="-3.248202"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.266385"
                                 y3="-1.690885"
                                 z3="-4.461934"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.132049"
                                 y3="-7.006558"
                                 z3="-3.621668"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.381771"
                                 y3="-6.280682"
                                 z3="-5.289036"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3106,-2.7391,-4.1616;5.0213,-4.6117,-1.9887;.9675,-1.7056,-2.8102;1.7125,-6.3385,-1.421;1.8153,-5.0921,-4.078;3.1172,-7.2224,-5.1952;1.0014,-6.8453,-1.8747;.2316,-7.408,-4.4718;2.2396,-9.0061,-3.3686;3.3947,-6.2066,-2.6883;4.4049,-4.3959,-4.778;2.3487,-3.7566,-1.4283;2.7085,-3.5624,-6.639;.1248,-2.1115,-5.6895;3.1182,-.7994,-3.6605;.3534,-4.7781,-6.5098;7.225,-3.3657,-.5229;3.5091,-4.2835,-3.2038;6.5379,-6.5337,-.3565;.8162,-3.6668,-5.2008;-.5875,-3.9213,-3.7987;1.7963,-7.3227,-3.6598;4.2674,-2.4137,-2.7662;6.8451,-2.9821,-3.334;6.2542,-3.6414,-3.7595;6.548,-.8589,-1.5007;1.5317,-1.0364,-2.3694;4.9955,-6.6651,-1.1978;2.0304,-2.8415,-1.6024;3.7286,.3975,-2.5171;4.366,-8.2558,-.7449;3.456,-3.8073,-5.988;4.7202,-1.033,-4.9475;2.362,.1292,-4.9601;5.8487,-7.1635,-2.9671;4.5942,-2.5328,-.1335;2.5886,-4.3555,-7.2002;3.6813,-5.7868,.0671;6.0205,-2.5412,-1.5228;3.3862,-4.9259,-.3172;3.7716,-2.9118,-.5642;-.193,-4.6334,-3.2482;5.2664,-1.6909,-4.4619;5.132,-7.0066,-3.6217;3.3818,-6.2807,-5.289;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.79971734</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01963320</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">0.00341452</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">0.01963320</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00341452</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10535417</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">0.02744144</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="2.311584"
                                 y3="-2.745015"
                                 z3="-4.148837"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.039081"
                                 y3="-4.614229"
                                 z3="-2.014984"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.97702"
                                 y3="-1.725208"
                                 z3="-2.780841"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.648199"
                                 y3="-6.233184"
                                 z3="-1.460252"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.82275"
                                 y3="-5.101006"
                                 z3="-4.094823"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.1207"
                                 y3="-7.256996"
                                 z3="-5.166867"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.95766"
                                 y3="-6.785379"
                                 z3="-1.891722"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.234472"
                                 y3="-7.418387"
                                 z3="-4.484065"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.209232"
                                 y3="-9.009861"
                                 z3="-3.311235"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.380813"
                                 y3="-6.200168"
                                 z3="-2.673348"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.411383"
                                 y3="-4.406336"
                                 z3="-4.787163"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.357472"
                                 y3="-3.798577"
                                 z3="-1.410992"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.736733"
                                 y3="-3.517452"
                                 z3="-6.627591"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.095471"
                                 y3="-2.126736"
                                 z3="-5.64966"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.112469"
                                 y3="-0.797632"
                                 z3="-3.63789"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.392823"
                                 y3="-4.749821"
                                 z3="-6.564335"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.255672"
                                 y3="-3.369384"
                                 z3="-0.569958"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.515821"
                                 y3="-4.285304"
                                 z3="-3.218246"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.53171"
                                 y3="-6.522994"
                                 z3="-0.34256"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.832543"
                                 y3="-3.678778"
                                 z3="-5.210443"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.571208"
                                 y3="-3.994763"
                                 z3="-3.820741"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.785061"
                                 y3="-7.330432"
                                 z3="-3.642984"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.254792"
                                 y3="-2.41791"
                                 z3="-2.760219"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.825397"
                                 y3="-2.960782"
                                 z3="-3.379616"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.241468"
                                 y3="-3.634937"
                                 z3="-3.791574"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.558965"
                                 y3="-0.858519"
                                 z3="-1.53339"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.531657"
                                 y3="-1.050428"
                                 z3="-2.335865"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.986998"
                                 y3="-6.655574"
                                 z3="-1.181929"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.045517"
                                 y3="-2.878278"
                                 z3="-1.569387"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.716435"
                                 y3="0.417407"
                                 z3="-2.508251"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.360147"
                                 y3="-8.245123"
                                 z3="-0.717312"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.475799"
                                 y3="-3.784168"
                                 z3="-5.978961"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.713499"
                                 y3="-1.018912"
                                 z3="-4.932431"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.327655"
                                 y3="0.106432"
                                 z3="-4.937605"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.826666"
                                 y3="-7.185231"
                                 z3="-2.949554"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.629033"
                                 y3="-2.538003"
                                 z3="-0.140574"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.616312"
                                 y3="-4.291638"
                                 z3="-7.214381"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.683745"
                                 y3="-5.752232"
                                 z3="0.067133"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.035265"
                                 y3="-2.543249"
                                 z3="-1.547884"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.33923"
                                 y3="-4.919459"
                                 z3="-0.345231"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.80755"
                                 y3="-2.931716"
                                 z3="-0.556779"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.157417"
                                 y3="-4.715174"
                                 z3="-3.294373"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.288377"
                                 y3="-1.648513"
                                 z3="-4.441358"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.115095"
                                 y3="-7.022453"
                                 z3="-3.607532"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.370823"
                                 y3="-6.314434"
                                 z3="-5.285703"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3116,-2.745,-4.1488;5.0391,-4.6142,-2.015;.977,-1.7252,-2.7808;1.6482,-6.2332,-1.4603;1.8228,-5.101,-4.0948;3.1207,-7.257,-5.1669;.9577,-6.7854,-1.8917;.2345,-7.4184,-4.4841;2.2092,-9.0099,-3.3112;3.3808,-6.2002,-2.6733;4.4114,-4.4063,-4.7872;2.3575,-3.7986,-1.411;2.7367,-3.5175,-6.6276;.0955,-2.1267,-5.6497;3.1125,-.7976,-3.6379;.3928,-4.7498,-6.5643;7.2557,-3.3694,-.57;3.5158,-4.2853,-3.2182;6.5317,-6.523,-.3426;.8325,-3.6788,-5.2104;-.5712,-3.9948,-3.8207;1.7851,-7.3304,-3.643;4.2548,-2.4179,-2.7602;6.8254,-2.9608,-3.3796;6.2415,-3.6349,-3.7916;6.559,-.8585,-1.5334;1.5317,-1.0504,-2.3359;4.987,-6.6556,-1.1819;2.0455,-2.8783,-1.5694;3.7164,.4174,-2.5083;4.3601,-8.2451,-.7173;3.4758,-3.7842,-5.979;4.7135,-1.0189,-4.9324;2.3277,.1064,-4.9376;5.8267,-7.1852,-2.9496;4.629,-2.538,-.1406;2.6163,-4.2916,-7.2144;3.6837,-5.7522,.0671;6.0353,-2.5432,-1.5479;3.3392,-4.9195,-.3452;3.8075,-2.9317,-.5568;-.1574,-4.7152,-3.2944;5.2884,-1.6485,-4.4414;5.1151,-7.0225,-3.6075;3.3708,-6.3144,-5.2857;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.80060760</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01948022</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">0.00356891</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">0.01948022</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00356891</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29066595</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">0.07312793</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="2.322669"
                                 y3="-2.763362"
                                 z3="-4.109176"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.079822"
                                 y3="-4.619535"
                                 z3="-2.073817"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.009669"
                                 y3="-1.793695"
                                 z3="-2.710812"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.451564"
                                 y3="-5.942518"
                                 z3="-1.630043"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.848071"
                                 y3="-5.124402"
                                 z3="-4.142606"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.146427"
                                 y3="-7.347538"
                                 z3="-5.091938"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.830401"
                                 y3="-6.619517"
                                 z3="-1.982009"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.261898"
                                 y3="-7.451462"
                                 z3="-4.534732"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.133949"
                                 y3="-9.009497"
                                 z3="-3.166793"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.345709"
                                 y3="-6.186314"
                                 z3="-2.62753"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.442144"
                                 y3="-4.442969"
                                 z3="-4.803815"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.383081"
                                 y3="-3.914094"
                                 z3="-1.37306"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.794655"
                                 y3="-3.415045"
                                 z3="-6.609945"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.028436"
                                 y3="-2.164621"
                                 z3="-5.540816"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.108929"
                                 y3="-0.799391"
                                 z3="-3.573464"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.485848"
                                 y3="-4.668417"
                                 z3="-6.677589"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.344095"
                                 y3="-3.386657"
                                 z3="-0.702988"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.534904"
                                 y3="-4.29117"
                                 z3="-3.249414"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.511538"
                                 y3="-6.486304"
                                 z3="-0.296374"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.873538"
                                 y3="-3.697832"
                                 z3="-5.227593"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.529698"
                                 y3="-4.156325"
                                 z3="-3.882069"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.764846"
                                 y3="-7.344369"
                                 z3="-3.609609"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.23074"
                                 y3="-2.432741"
                                 z3="-2.742212"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.762652"
                                 y3="-2.90114"
                                 z3="-3.496757"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.178548"
                                 y3="-3.587351"
                                 z3="-3.891553"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.58521"
                                 y3="-0.863147"
                                 z3="-1.61624"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.544623"
                                 y3="-1.121667"
                                 z3="-2.236714"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.959067"
                                 y3="-6.624914"
                                 z3="-1.129478"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.094424"
                                 y3="-2.976588"
                                 z3="-1.472778"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.696637"
                                 y3="0.456768"
                                 z3="-2.476555"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.344522"
                                 y3="-8.212136"
                                 z3="-0.631105"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.52285"
                                 y3="-3.742174"
                                 z3="-5.984019"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.684482"
                                 y3="-0.975431"
                                 z3="-4.893566"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.228074"
                                 y3="0.042543"
                                 z3="-4.852327"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.77089"
                                 y3="-7.231059"
                                 z3="-2.885004"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.725958"
                                 y3="-2.54801"
                                 z3="-0.157936"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.65706"
                                 y3="-4.139444"
                                 z3="-7.254168"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.704241"
                                 y3="-5.653876"
                                 z3="0.083288"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.075021"
                                 y3="-2.554035"
                                 z3="-1.611197"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.230523"
                                 y3="-4.904113"
                                 z3="-0.38272"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.907376"
                                 y3="-2.976875"
                                 z3="-0.533002"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.093462"
                                 y3="-4.911558"
                                 z3="-3.42285"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.325536"
                                 y3="-1.56227"
                                 z3="-4.428958"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.073939"
                                 y3="-7.059114"
                                 z3="-3.554843"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.369062"
                                 y3="-6.40717"
                                 z3="-5.265428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3227,-2.7634,-4.1092;5.0798,-4.6195,-2.0738;1.0097,-1.7937,-2.7108;1.4516,-5.9425,-1.63;1.8481,-5.1244,-4.1426;3.1464,-7.3475,-5.0919;.8304,-6.6195,-1.982;.2619,-7.4515,-4.5347;2.1339,-9.0095,-3.1668;3.3457,-6.1863,-2.6275;4.4421,-4.443,-4.8038;2.3831,-3.9141,-1.3731;2.7947,-3.415,-6.6099;.0284,-2.1646,-5.5408;3.1089,-.7994,-3.5735;.4858,-4.6684,-6.6776;7.3441,-3.3867,-.703;3.5349,-4.2912,-3.2494;6.5115,-6.4863,-.2964;.8735,-3.6978,-5.2276;-.5297,-4.1563,-3.8821;1.7648,-7.3444,-3.6096;4.2307,-2.4327,-2.7422;6.7627,-2.9011,-3.4968;6.1785,-3.5874,-3.8916;6.5852,-.8631,-1.6162;1.5446,-1.1217,-2.2367;4.9591,-6.6249,-1.1295;2.0944,-2.9766,-1.4728;3.6966,.4568,-2.4766;4.3445,-8.2121,-.6311;3.5229,-3.7422,-5.984;4.6845,-.9754,-4.8936;2.2281,.0425,-4.8523;5.7709,-7.2311,-2.885;4.726,-2.548,-.1579;2.6571,-4.1394,-7.2542;3.7042,-5.6539,.0833;6.075,-2.554,-1.6112;3.2305,-4.9041,-.3827;3.9074,-2.9769,-.533;-.0935,-4.9116,-3.4228;5.3255,-1.5623,-4.429;5.0739,-7.0591,-3.5548;3.3691,-6.4072,-5.2654;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.80210840</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01857337</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">0.00472723</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">0.01857337</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00472723</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09371957</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">0.03188609</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="2.321084"
                                 y3="-2.762618"
                                 z3="-4.126141"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.054156"
                                 y3="-4.614362"
                                 z3="-2.041135"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.987724"
                                 y3="-1.76763"
                                 z3="-2.732796"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.51304"
                                 y3="-6.018665"
                                 z3="-1.568497"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.844738"
                                 y3="-5.117093"
                                 z3="-4.123391"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.136226"
                                 y3="-7.306835"
                                 z3="-5.126256"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.8733"
                                 y3="-6.662279"
                                 z3="-1.953524"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.252526"
                                 y3="-7.436882"
                                 z3="-4.512658"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.167933"
                                 y3="-9.004768"
                                 z3="-3.217734"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.36327"
                                 y3="-6.198416"
                                 z3="-2.640746"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.440547"
                                 y3="-4.434862"
                                 z3="-4.788449"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.363569"
                                 y3="-3.863852"
                                 z3="-1.399769"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.786765"
                                 y3="-3.474786"
                                 z3="-6.612985"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.08082"
                                 y3="-2.142333"
                                 z3="-5.612009"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.111565"
                                 y3="-0.805117"
                                 z3="-3.600099"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.455118"
                                 y3="-4.719809"
                                 z3="-6.626507"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.31201"
                                 y3="-3.393856"
                                 z3="-0.655525"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.525827"
                                 y3="-4.288182"
                                 z3="-3.230995"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.526486"
                                 y3="-6.509854"
                                 z3="-0.324779"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.857395"
                                 y3="-3.691511"
                                 z3="-5.22501"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.556271"
                                 y3="-4.064942"
                                 z3="-3.868989"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.776194"
                                 y3="-7.333086"
                                 z3="-3.622687"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.24823"
                                 y3="-2.426751"
                                 z3="-2.751155"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.784741"
                                 y3="-2.927388"
                                 z3="-3.449068"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.179133"
                                 y3="-3.580728"
                                 z3="-3.866816"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.574412"
                                 y3="-0.867934"
                                 z3="-1.572977"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.542286"
                                 y3="-1.112576"
                                 z3="-2.258262"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.972189"
                                 y3="-6.642414"
                                 z3="-1.154157"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.065236"
                                 y3="-2.929437"
                                 z3="-1.512453"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.70595"
                                 y3="0.433901"
                                 z3="-2.488841"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.359821"
                                 y3="-8.238551"
                                 z3="-0.684472"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.514253"
                                 y3="-3.776642"
                                 z3="-5.970586"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.679315"
                                 y3="-0.98979"
                                 z3="-4.911185"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.24405"
                                 y3="0.066732"
                                 z3="-4.868281"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.796871"
                                 y3="-7.198629"
                                 z3="-2.919097"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.684886"
                                 y3="-2.542876"
                                 z3="-0.15044"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.653518"
                                 y3="-4.225436"
                                 z3="-7.227288"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.717369"
                                 y3="-5.70885"
                                 z3="0.092689"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.058178"
                                 y3="-2.556302"
                                 z3="-1.582097"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.303005"
                                 y3="-4.911118"
                                 z3="-0.345997"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.863665"
                                 y3="-2.953151"
                                 z3="-0.542887"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.158774"
                                 y3="-4.817839"
                                 z3="-3.373141"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.30147"
                                 y3="-1.600673"
                                 z3="-4.452465"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.093638"
                                 y3="-7.02823"
                                 z3="-3.583107"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.373001"
                                 y3="-6.364117"
                                 z3="-5.26955"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3211,-2.7626,-4.1261;5.0542,-4.6144,-2.0411;.9877,-1.7676,-2.7328;1.513,-6.0187,-1.5685;1.8447,-5.1171,-4.1234;3.1362,-7.3068,-5.1263;.8733,-6.6623,-1.9535;.2525,-7.4369,-4.5127;2.1679,-9.0048,-3.2177;3.3633,-6.1984,-2.6407;4.4405,-4.4349,-4.7884;2.3636,-3.8639,-1.3998;2.7868,-3.4748,-6.613;.0808,-2.1423,-5.612;3.1116,-.8051,-3.6001;.4551,-4.7198,-6.6265;7.312,-3.3939,-.6555;3.5258,-4.2882,-3.231;6.5265,-6.5099,-.3248;.8574,-3.6915,-5.225;-.5563,-4.0649,-3.869;1.7762,-7.3331,-3.6227;4.2482,-2.4268,-2.7512;6.7847,-2.9274,-3.4491;6.1791,-3.5807,-3.8668;6.5744,-.8679,-1.573;1.5423,-1.1126,-2.2583;4.9722,-6.6424,-1.1542;2.0652,-2.9294,-1.5125;3.706,.4339,-2.4888;4.3598,-8.2386,-.6845;3.5143,-3.7766,-5.9706;4.6793,-.9898,-4.9112;2.2441,.0667,-4.8683;5.7969,-7.1986,-2.9191;4.6849,-2.5429,-.1504;2.6535,-4.2254,-7.2273;3.7174,-5.7088,.0927;6.0582,-2.5563,-1.5821;3.303,-4.9111,-.346;3.8637,-2.9532,-.5429;-.1588,-4.8178,-3.3731;5.3015,-1.6007,-4.4525;5.0936,-7.0282,-3.5831;3.373,-6.3641,-5.2695;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.80274848</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01156966</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">0.00292593</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">0.01156966</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00292593</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13193182</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">0.02848704</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="2.31711"
                                 y3="-2.773023"
                                 z3="-4.113957"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.064126"
                                 y3="-4.612044"
                                 z3="-2.058786"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.015543"
                                 y3="-1.795253"
                                 z3="-2.702987"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.426747"
                                 y3="-5.886733"
                                 z3="-1.665222"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.85982"
                                 y3="-5.127011"
                                 z3="-4.149826"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.164377"
                                 y3="-7.33436"
                                 z3="-5.094148"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.828403"
                                 y3="-6.592581"
                                 z3="-2.008915"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.285017"
                                 y3="-7.462111"
                                 z3="-4.549409"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.151322"
                                 y3="-9.001113"
                                 z3="-3.155024"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.353471"
                                 y3="-6.191546"
                                 z3="-2.626026"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.455389"
                                 y3="-4.439321"
                                 z3="-4.791927"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.359251"
                                 y3="-3.906398"
                                 z3="-1.390913"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.788937"
                                 y3="-3.444469"
                                 z3="-6.608723"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.056623"
                                 y3="-2.153487"
                                 z3="-5.561171"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.116677"
                                 y3="-0.808113"
                                 z3="-3.580402"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.471334"
                                 y3="-4.70224"
                                 z3="-6.649621"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.350648"
                                 y3="-3.398846"
                                 z3="-0.712401"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.530544"
                                 y3="-4.289364"
                                 z3="-3.239037"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.521355"
                                 y3="-6.494836"
                                 z3="-0.312519"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.859872"
                                 y3="-3.700905"
                                 z3="-5.224641"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.55985"
                                 y3="-4.123657"
                                 z3="-3.88878"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.780744"
                                 y3="-7.33964"
                                 z3="-3.615912"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.235512"
                                 y3="-2.431637"
                                 z3="-2.738844"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.754185"
                                 y3="-2.90274"
                                 z3="-3.492365"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.150161"
                                 y3="-3.561437"
                                 z3="-3.906785"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.582232"
                                 y3="-0.870107"
                                 z3="-1.597234"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.559453"
                                 y3="-1.129895"
                                 z3="-2.231091"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.963793"
                                 y3="-6.631537"
                                 z3="-1.134998"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.073365"
                                 y3="-2.967043"
                                 z3="-1.474987"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.701197"
                                 y3="0.440293"
                                 z3="-2.475096"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.355497"
                                 y3="-8.227097"
                                 z3="-0.655831"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.518663"
                                 y3="-3.758938"
                                 z3="-5.977061"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.68395"
                                 y3="-0.984491"
                                 z3="-4.879095"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.240676"
                                 y3="0.050006"
                                 z3="-4.852759"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.778638"
                                 y3="-7.210265"
                                 z3="-2.896807"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.72264"
                                 y3="-2.545931"
                                 z3="-0.15274"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.654466"
                                 y3="-4.181947"
                                 z3="-7.238478"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.731116"
                                 y3="-5.675298"
                                 z3="0.097493"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.073146"
                                 y3="-2.559742"
                                 z3="-1.603551"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.26862"
                                 y3="-4.912518"
                                 z3="-0.362751"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.898058"
                                 y3="-2.954743"
                                 z3="-0.532633"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.169328"
                                 y3="-4.887387"
                                 z3="-3.402767"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.315933"
                                 y3="-1.590592"
                                 z3="-4.426504"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.071823"
                                 y3="-7.04896"
                                 z3="-3.559581"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.389212"
                                 y3="-6.391477"
                                 z3="-5.257507"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3171,-2.773,-4.114;5.0641,-4.612,-2.0588;1.0155,-1.7953,-2.703;1.4267,-5.8867,-1.6652;1.8598,-5.127,-4.1498;3.1644,-7.3344,-5.0941;.8284,-6.5926,-2.0089;.285,-7.4621,-4.5494;2.1513,-9.0011,-3.155;3.3535,-6.1915,-2.626;4.4554,-4.4393,-4.7919;2.3593,-3.9064,-1.3909;2.7889,-3.4445,-6.6087;.0566,-2.1535,-5.5612;3.1167,-.8081,-3.5804;.4713,-4.7022,-6.6496;7.3506,-3.3988,-.7124;3.5305,-4.2894,-3.239;6.5214,-6.4948,-.3125;.8599,-3.7009,-5.2246;-.5598,-4.1237,-3.8888;1.7807,-7.3396,-3.6159;4.2355,-2.4316,-2.7388;6.7542,-2.9027,-3.4924;6.1502,-3.5614,-3.9068;6.5822,-.8701,-1.5972;1.5595,-1.1299,-2.2311;4.9638,-6.6315,-1.135;2.0734,-2.967,-1.475;3.7012,.4403,-2.4751;4.3555,-8.2271,-.6558;3.5187,-3.7589,-5.9771;4.684,-.9845,-4.8791;2.2407,.05,-4.8528;5.7786,-7.2103,-2.8968;4.7226,-2.5459,-.1527;2.6545,-4.1819,-7.2385;3.7311,-5.6753,.0975;6.0731,-2.5597,-1.6036;3.2686,-4.9125,-.3628;3.8981,-2.9547,-.5326;-.1693,-4.8874,-3.4028;5.3159,-1.5906,-4.4265;5.0718,-7.049,-3.5596;3.3892,-6.3915,-5.2575;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.80420146</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01165076</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">0.00266019</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">0.01165076</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00266019</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.31234210</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">0.07075743</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="2.313383"
                                 y3="-2.796947"
                                 z3="-4.084342"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.083295"
                                 y3="-4.603158"
                                 z3="-2.095124"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.075671"
                                 y3="-1.872041"
                                 z3="-2.640502"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.213652"
                                 y3="-5.574391"
                                 z3="-1.935169"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.904058"
                                 y3="-5.144826"
                                 z3="-4.216091"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.215153"
                                 y3="-7.421182"
                                 z3="-5.00668"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.71724"
                                 y3="-6.404703"
                                 z3="-2.153867"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.355618"
                                 y3="-7.518772"
                                 z3="-4.616708"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.086963"
                                 y3="-8.960182"
                                 z3="-2.975436"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.330278"
                                 y3="-6.172353"
                                 z3="-2.588144"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.497072"
                                 y3="-4.443498"
                                 z3="-4.793923"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.340236"
                                 y3="-4.016142"
                                 z3="-1.377369"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.808887"
                                 y3="-3.387334"
                                 z3="-6.600136"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.027396"
                                 y3="-2.174899"
                                 z3="-5.465029"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.127014"
                                 y3="-0.814238"
                                 z3="-3.526592"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.515392"
                                 y3="-4.660848"
                                 z3="-6.701667"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.444888"
                                 y3="-3.418266"
                                 z3="-0.865787"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.541064"
                                 y3="-4.287423"
                                 z3="-3.254013"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.511232"
                                 y3="-6.465339"
                                 z3="-0.291978"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.871171"
                                 y3="-3.718816"
                                 z3="-5.22918"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.564131"
                                 y3="-4.258789"
                                 z3="-3.950642"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.781263"
                                 y3="-7.336142"
                                 z3="-3.588143"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.207358"
                                 y3="-2.439527"
                                 z3="-2.704805"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.677991"
                                 y3="-2.849349"
                                 z3="-3.594815"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.069022"
                                 y3="-3.509987"
                                 z3="-4.006452"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.60289"
                                 y3="-0.880052"
                                 z3="-1.648087"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.59317"
                                 y3="-1.193482"
                                 z3="-2.158525"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.943409"
                                 y3="-6.606905"
                                 z3="-1.094781"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.076971"
                                 y3="-3.067848"
                                 z3="-1.384367"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.681377"
                                 y3="0.452705"
                                 z3="-2.429045"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.345342"
                                 y3="-8.202751"
                                 z3="-0.598424"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.540929"
                                 y3="-3.728333"
                                 z3="-5.986935"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.684533"
                                 y3="-0.942731"
                                 z3="-4.805913"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.199359"
                                 y3="0.003802"
                                 z3="-4.790586"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.742958"
                                 y3="-7.227839"
                                 z3="-2.852665"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.826825"
                                 y3="-2.558423"
                                 z3="-0.148755"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.66426"
                                 y3="-4.103601"
                                 z3="-7.252123"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.775517"
                                 y3="-5.59318"
                                 z3="0.109195"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.1096"
                                 y3="-2.572311"
                                 z3="-1.657484"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.203384"
                                 y3="-4.917679"
                                 z3="-0.384901"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.994541"
                                 y3="-2.965415"
                                 z3="-0.492158"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.194007"
                                 y3="-5.047577"
                                 z3="-3.485041"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.346051"
                                 y3="-1.546937"
                                 z3="-4.390524"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.032221"
                                 y3="-7.076447"
                                 z3="-3.514478"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.429969"
                                 y3="-6.486378"
                                 z3="-5.224125"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3134,-2.7969,-4.0843;5.0833,-4.6032,-2.0951;1.0757,-1.872,-2.6405;1.2137,-5.5744,-1.9352;1.9041,-5.1448,-4.2161;3.2152,-7.4212,-5.0067;.7172,-6.4047,-2.1539;.3556,-7.5188,-4.6167;2.087,-8.9602,-2.9754;3.3303,-6.1724,-2.5881;4.4971,-4.4435,-4.7939;2.3402,-4.0161,-1.3774;2.8089,-3.3873,-6.6001;.0274,-2.1749,-5.465;3.127,-.8142,-3.5266;.5154,-4.6608,-6.7017;7.4449,-3.4183,-.8658;3.5411,-4.2874,-3.254;6.5112,-6.4653,-.292;.8712,-3.7188,-5.2292;-.5641,-4.2588,-3.9506;1.7813,-7.3361,-3.5881;4.2074,-2.4395,-2.7048;6.678,-2.8493,-3.5948;6.069,-3.51,-4.0065;6.6029,-.8801,-1.6481;1.5932,-1.1935,-2.1585;4.9434,-6.6069,-1.0948;2.077,-3.0678,-1.3844;3.6814,.4527,-2.429;4.3453,-8.2028,-.5984;3.5409,-3.7283,-5.9869;4.6845,-.9427,-4.8059;2.1994,.0038,-4.7906;5.743,-7.2278,-2.8527;4.8268,-2.5584,-.1488;2.6643,-4.1036,-7.2521;3.7755,-5.5932,.1092;6.1096,-2.5723,-1.6575;3.2034,-4.9177,-.3849;3.9945,-2.9654,-.4922;-.194,-5.0476,-3.485;5.3461,-1.5469,-4.3905;5.0322,-7.0764,-3.5145;3.43,-6.4864,-5.2241;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.80599252</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01630940</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">0.00351962</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">0.01630940</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00351962</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10725026</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">0.02112810</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="2.304191"
                                 y3="-2.792996"
                                 z3="-4.094422"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.06607"
                                 y3="-4.591177"
                                 z3="-2.078559"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.086054"
                                 y3="-1.872821"
                                 z3="-2.654004"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.275444"
                                 y3="-5.645718"
                                 z3="-1.827918"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.913899"
                                 y3="-5.133321"
                                 z3="-4.225001"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.229154"
                                 y3="-7.418231"
                                 z3="-5.011598"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.74378"
                                 y3="-6.429796"
                                 z3="-2.127123"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.365937"
                                 y3="-7.512827"
                                 z3="-4.626372"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.101432"
                                 y3="-8.938604"
                                 z3="-2.975027"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.341621"
                                 y3="-6.172374"
                                 z3="-2.603811"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.502388"
                                 y3="-4.416202"
                                 z3="-4.787344"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.312459"
                                 y3="-3.996598"
                                 z3="-1.399025"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.786744"
                                 y3="-3.414452"
                                 z3="-6.608956"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.055185"
                                 y3="-2.148493"
                                 z3="-5.486886"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.135852"
                                 y3="-0.812596"
                                 z3="-3.53743"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.486732"
                                 y3="-4.685501"
                                 z3="-6.668732"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.444029"
                                 y3="-3.426817"
                                 z3="-0.862712"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.535039"
                                 y3="-4.277632"
                                 z3="-3.245254"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.505522"
                                 y3="-6.468818"
                                 z3="-0.299857"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.849382"
                                 y3="-3.710968"
                                 z3="-5.223095"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.592728"
                                 y3="-4.234004"
                                 z3="-3.947992"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.791397"
                                 y3="-7.318946"
                                 z3="-3.600524"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.21101"
                                 y3="-2.430482"
                                 z3="-2.699553"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.680537"
                                 y3="-2.858378"
                                 z3="-3.582098"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.062546"
                                 y3="-3.505337"
                                 z3="-4.005526"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.60516"
                                 y3="-0.885467"
                                 z3="-1.62298"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.599539"
                                 y3="-1.186103"
                                 z3="-2.180269"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.942407"
                                 y3="-6.612621"
                                 z3="-1.108498"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.055646"
                                 y3="-3.047786"
                                 z3="-1.399246"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.682761"
                                 y3="0.440925"
                                 z3="-2.422901"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.340449"
                                 y3="-8.2102"
                                 z3="-0.62685"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.524646"
                                 y3="-3.735321"
                                 z3="-5.988583"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.698829"
                                 y3="-0.944468"
                                 z3="-4.792348"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.237197"
                                 y3="0.027218"
                                 z3="-4.809902"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.765319"
                                 y3="-7.211012"
                                 z3="-2.864485"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.821952"
                                 y3="-2.556155"
                                 z3="-0.137045"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.648936"
                                 y3="-4.150237"
                                 z3="-7.240421"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.752003"
                                 y3="-5.607738"
                                 z3="0.080755"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.107546"
                                 y3="-2.57484"
                                 z3="-1.64649"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.194705"
                                 y3="-4.938063"
                                 z3="-0.433185"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.979796"
                                 y3="-2.932879"
                                 z3="-0.490026"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.254847"
                                 y3="-5.029207"
                                 z3="-3.467449"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.341928"
                                 y3="-1.574088"
                                 z3="-4.384428"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.046481"
                                 y3="-7.08386"
                                 z3="-3.523402"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.466339"
                                 y3="-6.485544"
                                 z3="-5.215744"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3042,-2.793,-4.0944;5.0661,-4.5912,-2.0786;1.0861,-1.8728,-2.654;1.2754,-5.6457,-1.8279;1.9139,-5.1333,-4.225;3.2292,-7.4182,-5.0116;.7438,-6.4298,-2.1271;.3659,-7.5128,-4.6264;2.1014,-8.9386,-2.975;3.3416,-6.1724,-2.6038;4.5024,-4.4162,-4.7873;2.3125,-3.9966,-1.399;2.7867,-3.4145,-6.609;.0552,-2.1485,-5.4869;3.1359,-.8126,-3.5374;.4867,-4.6855,-6.6687;7.444,-3.4268,-.8627;3.535,-4.2776,-3.2453;6.5055,-6.4688,-.2999;.8494,-3.711,-5.2231;-.5927,-4.234,-3.948;1.7914,-7.3189,-3.6005;4.211,-2.4305,-2.6996;6.6805,-2.8584,-3.5821;6.0625,-3.5053,-4.0055;6.6052,-.8855,-1.623;1.5995,-1.1861,-2.1803;4.9424,-6.6126,-1.1085;2.0556,-3.0478,-1.3992;3.6828,.4409,-2.4229;4.3404,-8.2102,-.6269;3.5246,-3.7353,-5.9886;4.6988,-.9445,-4.7923;2.2372,.0272,-4.8099;5.7653,-7.211,-2.8645;4.822,-2.5562,-.137;2.6489,-4.1502,-7.2404;3.752,-5.6077,.0808;6.1075,-2.5748,-1.6465;3.1947,-4.9381,-.4332;3.9798,-2.9329,-.49;-.2548,-5.0292,-3.4674;5.3419,-1.5741,-4.3844;5.0465,-7.0839,-3.5234;3.4663,-6.4855,-5.2157;/R:/0/N:39,20,28,15,22,18,24,36,17,26,21,14,16,35,38,19,31,27,33,30,34,6,7,8,9,12,11,2,23,1,5,10;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.80742472</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01001795</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">0.00315139</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">0.01001795</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315139</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09879498</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">0.02694348</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="2.300096"
                                 y3="-2.801738"
                                 z3="-4.090992"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.067153"
                                 y3="-4.584405"
                                 z3="-2.088411"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.101323"
                                 y3="-1.907855"
                                 z3="-2.650484"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.237814"
                                 y3="-5.566168"
                                 z3="-1.863823"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.943785"
                                 y3="-5.139896"
                                 z3="-4.26629"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.241168"
                                 y3="-7.45281"
                                 z3="-4.970481"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.702986"
                                 y3="-6.346969"
                                 z3="-2.173665"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.381016"
                                 y3="-7.522706"
                                 z3="-4.643723"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.0529"
                                 y3="-8.890524"
                                 z3="-2.876232"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.333791"
                                 y3="-6.164956"
                                 z3="-2.597537"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.524101"
                                 y3="-4.398762"
                                 z3="-4.784067"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.274544"
                                 y3="-4.040206"
                                 z3="-1.421624"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.799717"
                                 y3="-3.393656"
                                 z3="-6.608286"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.055099"
                                 y3="-2.15622"
                                 z3="-5.473784"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.132521"
                                 y3="-0.812757"
                                 z3="-3.517822"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.502051"
                                 y3="-4.670653"
                                 z3="-6.700399"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.479099"
                                 y3="-3.443594"
                                 z3="-0.934179"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.536404"
                                 y3="-4.273361"
                                 z3="-3.252453"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.501424"
                                 y3="-6.471327"
                                 z3="-0.304669"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.850188"
                                 y3="-3.722456"
                                 z3="-5.23299"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.583702"
                                 y3="-4.295787"
                                 z3="-3.977373"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.780841"
                                 y3="-7.300071"
                                 z3="-3.586431"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.190945"
                                 y3="-2.428485"
                                 z3="-2.677159"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.644361"
                                 y3="-2.843796"
                                 z3="-3.62247"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.02461"
                                 y3="-3.494416"
                                 z3="-4.04308"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.613277"
                                 y3="-0.895214"
                                 z3="-1.638374"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.592699"
                                 y3="-1.210622"
                                 z3="-2.167994"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.932898"
                                 y3="-6.610359"
                                 z3="-1.104581"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.038974"
                                 y3="-3.08626"
                                 z3="-1.385031"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.651828"
                                 y3="0.449952"
                                 z3="-2.39942"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.334946"
                                 y3="-8.209942"
                                 z3="-0.62385"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.535816"
                                 y3="-3.717435"
                                 z3="-5.986874"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.704307"
                                 y3="-0.921905"
                                 z3="-4.756548"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.21707"
                                 y3="0.007992"
                                 z3="-4.792138"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.754188"
                                 y3="-7.206496"
                                 z3="-2.86622"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.875044"
                                 y3="-2.571519"
                                 z3="-0.122973"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.663962"
                                 y3="-4.128235"
                                 z3="-7.24171"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.774343"
                                 y3="-5.591083"
                                 z3="0.096125"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.1193"
                                 y3="-2.586334"
                                 z3="-1.669204"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.197272"
                                 y3="-4.913425"
                                 z3="-0.397903"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.026094"
                                 y3="-2.94246"
                                 z3="-0.457829"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.233753"
                                 y3="-5.087596"
                                 z3="-3.495683"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.366841"
                                 y3="-1.541848"
                                 z3="-4.360111"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.028737"
                                 y3="-7.095662"
                                 z3="-3.520723"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.482392"
                                 y3="-6.528511"
                                 z3="-5.202847"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.3001,-2.8017,-4.091;5.0672,-4.5844,-2.0884;1.1013,-1.9079,-2.6505;1.2378,-5.5662,-1.8638;1.9438,-5.1399,-4.2663;3.2412,-7.4528,-4.9705;.703,-6.347,-2.1737;.381,-7.5227,-4.6437;2.0529,-8.8905,-2.8762;3.3338,-6.165,-2.5975;4.5241,-4.3988,-4.7841;2.2745,-4.0402,-1.4216;2.7997,-3.3937,-6.6083;.0551,-2.1562,-5.4738;3.1325,-.8128,-3.5178;.5021,-4.6707,-6.7004;7.4791,-3.4436,-.9342;3.5364,-4.2734,-3.2525;6.5014,-6.4713,-.3047;.8502,-3.7225,-5.233;-.5837,-4.2958,-3.9774;1.7808,-7.3001,-3.5864;4.1909,-2.4285,-2.6772;6.6444,-2.8438,-3.6225;6.0246,-3.4944,-4.0431;6.6133,-.8952,-1.6384;1.5927,-1.2106,-2.168;4.9329,-6.6104,-1.1046;2.039,-3.0863,-1.385;3.6518,.45,-2.3994;4.3349,-8.2099,-.6239;3.5358,-3.7174,-5.9869;4.7043,-.9219,-4.7565;2.2171,.008,-4.7921;5.7542,-7.2065,-2.8662;4.875,-2.5715,-.123;2.664,-4.1282,-7.2417;3.7743,-5.5911,.0961;6.1193,-2.5863,-1.6692;3.1973,-4.9134,-.3979;4.0261,-2.9425,-.4578;-.2338,-5.0876,-3.4957;5.3668,-1.5418,-4.3601;5.0287,-7.0957,-3.5207;3.4824,-6.5285,-5.2028;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</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">-11.80910747</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01059744</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">0.00333508</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">0.01059744</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00333508</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23825929</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">0.06412343</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="2.293393"
                                 y3="-2.824033"
                                 z3="-4.078515"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.077738"
                                 y3="-4.566464"
                                 z3="-2.10473"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.12385"
                                 y3="-1.983841"
                                 z3="-2.640281"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.169073"
                                 y3="-5.366562"
                                 z3="-1.969482"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.025249"
                                 y3="-5.166548"
                                 z3="-4.372558"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.276353"
                                 y3="-7.542577"
                                 z3="-4.878655"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.630805"
                                 y3="-6.14787"
                                 z3="-2.306024"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.421265"
                                 y3="-7.554186"
                                 z3="-4.661667"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.946776"
                                 y3="-8.745883"
                                 z3="-2.637973"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.332397"
                                 y3="-6.151979"
                                 z3="-2.594301"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.571481"
                                 y3="-4.341771"
                                 z3="-4.774243"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.190111"
                                 y3="-4.146484"
                                 z3="-1.477999"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.831923"
                                 y3="-3.352504"
                                 z3="-6.605933"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.070517"
                                 y3="-2.173693"
                                 z3="-5.449648"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.113225"
                                 y3="-0.814087"
                                 z3="-3.462589"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.523872"
                                 y3="-4.635572"
                                 z3="-6.762067"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.561984"
                                 y3="-3.472918"
                                 z3="-1.109822"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.544424"
                                 y3="-4.264479"
                                 z3="-3.26572"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.475498"
                                 y3="-6.458561"
                                 z3="-0.286309"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.855485"
                                 y3="-3.752326"
                                 z3="-5.248444"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.546826"
                                 y3="-4.404672"
                                 z3="-4.015867"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.772617"
                                 y3="-7.252778"
                                 z3="-3.555464"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.14102"
                                 y3="-2.423572"
                                 z3="-2.609876"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.563692"
                                 y3="-2.799934"
                                 z3="-3.716219"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.93794"
                                 y3="-3.455082"
                                 z3="-4.134352"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.632376"
                                 y3="-0.913665"
                                 z3="-1.682855"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.557558"
                                 y3="-1.262108"
                                 z3="-2.136834"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.910857"
                                 y3="-6.605876"
                                 z3="-1.093604"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.992745"
                                 y3="-3.188246"
                                 z3="-1.359901"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.566218"
                                 y3="0.47129"
                                 z3="-2.337553"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.321408"
                                 y3="-8.205092"
                                 z3="-0.605471"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.561553"
                                 y3="-3.67885"
                                 z3="-5.978813"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.70761"
                                 y3="-0.870375"
                                 z3="-4.67607"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.159296"
                                 y3="-0.041087"
                                 z3="-4.741139"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.753649"
                                 y3="-7.213154"
                                 z3="-2.852723"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.022592"
                                 y3="-2.608795"
                                 z3="-0.085057"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.697831"
                                 y3="-4.091009"
                                 z3="-7.23555"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.750428"
                                 y3="-5.559715"
                                 z3="0.074631"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.150443"
                                 y3="-2.610879"
                                 z3="-1.727924"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.110735"
                                 y3="-4.932753"
                                 z3="-0.437176"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.157437"
                                 y3="-2.964574"
                                 z3="-0.371839"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.142174"
                                 y3="-5.133694"
                                 z3="-3.467254"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.403389"
                                 y3="-1.488876"
                                 z3="-4.322736"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.015608"
                                 y3="-7.169152"
                                 z3="-3.501581"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.517049"
                                 y3="-6.645548"
                                 z3="-5.194126"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2934,-2.824,-4.0785;5.0777,-4.5665,-2.1047;1.1239,-1.9838,-2.6403;1.1691,-5.3666,-1.9695;2.0252,-5.1665,-4.3726;3.2764,-7.5426,-4.8787;.6308,-6.1479,-2.306;.4213,-7.5542,-4.6617;1.9468,-8.7459,-2.638;3.3324,-6.152,-2.5943;4.5715,-4.3418,-4.7742;2.1901,-4.1465,-1.478;2.8319,-3.3525,-6.6059;.0705,-2.1737,-5.4496;3.1132,-.8141,-3.4626;.5239,-4.6356,-6.7621;7.562,-3.4729,-1.1098;3.5444,-4.2645,-3.2657;6.4755,-6.4586,-.2863;.8555,-3.7523,-5.2484;-.5468,-4.4047,-4.0159;1.7726,-7.2528,-3.5555;4.141,-2.4236,-2.6099;6.5637,-2.7999,-3.7162;5.9379,-3.4551,-4.1344;6.6324,-.9137,-1.6829;1.5576,-1.2621,-2.1368;4.9109,-6.6059,-1.0936;1.9927,-3.1882,-1.3599;3.5662,.4713,-2.3376;4.3214,-8.2051,-.6055;3.5616,-3.6789,-5.9788;4.7076,-.8704,-4.6761;2.1593,-.0411,-4.7411;5.7536,-7.2132,-2.8527;5.0226,-2.6088,-.0851;2.6978,-4.091,-7.2355;3.7504,-5.5597,.0746;6.1504,-2.6109,-1.7279;3.1107,-4.9328,-.4372;4.1574,-2.9646,-.3718;-.1422,-5.1337,-3.4673;5.4034,-1.4889,-4.3227;5.0156,-7.1692,-3.5016;3.517,-6.6455,-5.1941;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.81066403</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01880486</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">0.00495536</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">0.01880486</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00495536</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12880088</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">0.02875463</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="2.298274"
                                 y3="-2.812326"
                                 z3="-4.08424"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.07445"
                                 y3="-4.570154"
                                 z3="-2.091509"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.073481"
                                 y3="-1.952902"
                                 z3="-2.667062"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.205277"
                                 y3="-5.495363"
                                 z3="-1.8470"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.016423"
                                 y3="-5.17087"
                                 z3="-4.357002"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.267395"
                                 y3="-7.531614"
                                 z3="-4.919388"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.642653"
                                 y3="-6.229164"
                                 z3="-2.250444"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.399003"
                                 y3="-7.540787"
                                 z3="-4.652492"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.979495"
                                 y3="-8.77478"
                                 z3="-2.694097"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.344288"
                                 y3="-6.166562"
                                 z3="-2.607709"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.547052"
                                 y3="-4.335171"
                                 z3="-4.774711"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.188987"
                                 y3="-4.10765"
                                 z3="-1.483654"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.844416"
                                 y3="-3.376441"
                                 z3="-6.616841"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.103049"
                                 y3="-2.160707"
                                 z3="-5.521203"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.095016"
                                 y3="-0.808152"
                                 z3="-3.461974"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.516818"
                                 y3="-4.642826"
                                 z3="-6.761843"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.548443"
                                 y3="-3.473161"
                                 z3="-1.080897"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.538466"
                                 y3="-4.268382"
                                 z3="-3.260205"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.472347"
                                 y3="-6.453072"
                                 z3="-0.278428"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.859682"
                                 y3="-3.745739"
                                 z3="-5.256913"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.537636"
                                 y3="-4.326385"
                                 z3="-3.996973"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.774619"
                                 y3="-7.25996"
                                 z3="-3.569134"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.142535"
                                 y3="-2.422887"
                                 z3="-2.612443"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.592291"
                                 y3="-2.81844"
                                 z3="-3.703954"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.966218"
                                 y3="-3.473348"
                                 z3="-4.121855"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.628772"
                                 y3="-0.914459"
                                 z3="-1.688084"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.518477"
                                 y3="-1.24698"
                                 z3="-2.149859"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.916143"
                                 y3="-6.612114"
                                 z3="-1.100659"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.984753"
                                 y3="-3.145309"
                                 z3="-1.399153"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.552293"
                                 y3="0.472706"
                                 z3="-2.33095"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.329664"
                                 y3="-8.208174"
                                 z3="-0.604193"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.565649"
                                 y3="-3.690281"
                                 z3="-5.974917"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.691293"
                                 y3="-0.870303"
                                 z3="-4.697707"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.149585"
                                 y3="-0.018191"
                                 z3="-4.734735"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.767379"
                                 y3="-7.212782"
                                 z3="-2.857275"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.018951"
                                 y3="-2.615119"
                                 z3="-0.078509"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.711746"
                                 y3="-4.127883"
                                 z3="-7.230919"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.721212"
                                 y3="-5.580438"
                                 z3="0.073366"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.146499"
                                 y3="-2.614574"
                                 z3="-1.725966"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.13438"
                                 y3="-4.911416"
                                 z3="-0.440682"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.154407"
                                 y3="-2.985469"
                                 z3="-0.361651"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.107752"
                                 y3="-5.01167"
                                 z3="-3.402531"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.379605"
                                 y3="-1.495658"
                                 z3="-4.342066"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.031458"
                                 y3="-7.174924"
                                 z3="-3.509224"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.502913"
                                 y3="-6.630654"
                                 z3="-5.224626"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2983,-2.8123,-4.0842;5.0744,-4.5702,-2.0915;1.0735,-1.9529,-2.6671;1.2053,-5.4954,-1.847;2.0164,-5.1709,-4.357;3.2674,-7.5316,-4.9194;.6427,-6.2292,-2.2504;.399,-7.5408,-4.6525;1.9795,-8.7748,-2.6941;3.3443,-6.1666,-2.6077;4.5471,-4.3352,-4.7747;2.189,-4.1076,-1.4837;2.8444,-3.3764,-6.6168;.103,-2.1607,-5.5212;3.095,-.8082,-3.462;.5168,-4.6428,-6.7618;7.5484,-3.4732,-1.0809;3.5385,-4.2684,-3.2602;6.4723,-6.4531,-.2784;.8597,-3.7457,-5.2569;-.5376,-4.3264,-3.997;1.7746,-7.26,-3.5691;4.1425,-2.4229,-2.6124;6.5923,-2.8184,-3.704;5.9662,-3.4733,-4.1219;6.6288,-.9145,-1.6881;1.5185,-1.247,-2.1499;4.9161,-6.6121,-1.1007;1.9848,-3.1453,-1.3992;3.5523,.4727,-2.331;4.3297,-8.2082,-.6042;3.5656,-3.6903,-5.9749;4.6913,-.8703,-4.6977;2.1496,-.0182,-4.7347;5.7674,-7.2128,-2.8573;5.019,-2.6151,-.0785;2.7117,-4.1279,-7.2309;3.7212,-5.5804,.0734;6.1465,-2.6146,-1.726;3.1344,-4.9114,-.4407;4.1544,-2.9855,-.3617;-.1078,-5.0117,-3.4025;5.3796,-1.4957,-4.3421;5.0315,-7.1749,-3.5092;3.5029,-6.6307,-5.2246;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</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">-11.81184227</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01030514</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">0.00282817</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">0.01030514</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00282817</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05587697</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">0.01440378</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="2.294648"
                                 y3="-2.812188"
                                 z3="-4.075584"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.082897"
                                 y3="-4.566743"
                                 z3="-2.090437"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.059626"
                                 y3="-1.947619"
                                 z3="-2.656259"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.20059"
                                 y3="-5.46311"
                                 z3="-1.878001"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.019984"
                                 y3="-5.172835"
                                 z3="-4.353749"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.261083"
                                 y3="-7.552316"
                                 z3="-4.917756"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.642997"
                                 y3="-6.211628"
                                 z3="-2.264583"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.40109"
                                 y3="-7.541772"
                                 z3="-4.650435"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.978531"
                                 y3="-8.783593"
                                 z3="-2.700304"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.349837"
                                 y3="-6.167565"
                                 z3="-2.602965"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.538035"
                                 y3="-4.332187"
                                 z3="-4.77663"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.202377"
                                 y3="-4.095418"
                                 z3="-1.475374"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.841274"
                                 y3="-3.375249"
                                 z3="-6.615922"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.11281"
                                 y3="-2.15967"
                                 z3="-5.531462"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.087266"
                                 y3="-0.808099"
                                 z3="-3.44759"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.518442"
                                 y3="-4.641902"
                                 z3="-6.757668"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.568739"
                                 y3="-3.463572"
                                 z3="-1.09737"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.541862"
                                 y3="-4.270349"
                                 z3="-3.255582"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.475232"
                                 y3="-6.430602"
                                 z3="-0.267624"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.859667"
                                 y3="-3.746863"
                                 z3="-5.251384"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.542365"
                                 y3="-4.319167"
                                 z3="-4.002995"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.774349"
                                 y3="-7.261495"
                                 z3="-3.565069"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.143391"
                                 y3="-2.423213"
                                 z3="-2.604861"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.593418"
                                 y3="-2.805477"
                                 z3="-3.715163"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.966893"
                                 y3="-3.456156"
                                 z3="-4.138351"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.632464"
                                 y3="-0.909246"
                                 z3="-1.708141"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.513563"
                                 y3="-1.245888"
                                 z3="-2.141685"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.9218"
                                 y3="-6.605387"
                                 z3="-1.090507"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.994339"
                                 y3="-3.13648"
                                 z3="-1.401441"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.549103"
                                 y3="0.469785"
                                 z3="-2.315218"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.339748"
                                 y3="-8.198919"
                                 z3="-0.581178"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.562598"
                                 y3="-3.681088"
                                 z3="-5.974522"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.677288"
                                 y3="-0.886609"
                                 z3="-4.678836"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.172868"
                                 y3="0.009509"
                                 z3="-4.724529"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.761971"
                                 y3="-7.221869"
                                 z3="-2.839493"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.044499"
                                 y3="-2.613518"
                                 z3="-0.083323"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.719585"
                                 y3="-4.124119"
                                 z3="-7.234648"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.704442"
                                 y3="-5.579349"
                                 z3="0.059534"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.159931"
                                 y3="-2.612015"
                                 z3="-1.737792"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.118444"
                                 y3="-4.937119"
                                 z3="-0.481369"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.182314"
                                 y3="-3.000537"
                                 z3="-0.351574"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.15808"
                                 y3="-5.067547"
                                 z3="-3.447457"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.357172"
                                 y3="-1.511225"
                                 z3="-4.310067"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.022815"
                                 y3="-7.197471"
                                 z3="-3.489795"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.50093"
                                 y3="-6.652657"
                                 z3="-5.227156"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2946,-2.8122,-4.0756;5.0829,-4.5667,-2.0904;1.0596,-1.9476,-2.6563;1.2006,-5.4631,-1.878;2.02,-5.1728,-4.3537;3.2611,-7.5523,-4.9178;.643,-6.2116,-2.2646;.4011,-7.5418,-4.6504;1.9785,-8.7836,-2.7003;3.3498,-6.1676,-2.603;4.538,-4.3322,-4.7766;2.2024,-4.0954,-1.4754;2.8413,-3.3752,-6.6159;.1128,-2.1597,-5.5315;3.0873,-.8081,-3.4476;.5184,-4.6419,-6.7577;7.5687,-3.4636,-1.0974;3.5419,-4.2703,-3.2556;6.4752,-6.4306,-.2676;.8597,-3.7469,-5.2514;-.5424,-4.3192,-4.003;1.7743,-7.2615,-3.5651;4.1434,-2.4232,-2.6049;6.5934,-2.8055,-3.7152;5.9669,-3.4562,-4.1384;6.6325,-.9092,-1.7081;1.5136,-1.2459,-2.1417;4.9218,-6.6054,-1.0905;1.9943,-3.1365,-1.4014;3.5491,.4698,-2.3152;4.3397,-8.1989,-.5812;3.5626,-3.6811,-5.9745;4.6773,-.8866,-4.6788;2.1729,.0095,-4.7245;5.762,-7.2219,-2.8395;5.0445,-2.6135,-.0833;2.7196,-4.1241,-7.2346;3.7044,-5.5793,.0595;6.1599,-2.612,-1.7378;3.1184,-4.9371,-.4814;4.1823,-3.0005,-.3516;-.1581,-5.0675,-3.4475;5.3572,-1.5112,-4.3101;5.0228,-7.1975,-3.4898;3.5009,-6.6527,-5.2272;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.81307375</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00935956</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">0.00206765</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">0.00935956</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00206765</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07401427</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">0.02529700</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="2.29715"
                                 y3="-2.817726"
                                 z3="-4.068802"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.092962"
                                 y3="-4.562788"
                                 z3="-2.087749"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.028216"
                                 y3="-1.962549"
                                 z3="-2.644154"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.163757"
                                 y3="-5.398544"
                                 z3="-1.932445"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.049977"
                                 y3="-5.187365"
                                 z3="-4.383522"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.269899"
                                 y3="-7.602879"
                                 z3="-4.900779"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.61814"
                                 y3="-6.162579"
                                 z3="-2.315768"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.415916"
                                 y3="-7.552422"
                                 z3="-4.658654"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.962192"
                                 y3="-8.754468"
                                 z3="-2.662642"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.356314"
                                 y3="-6.168427"
                                 z3="-2.599664"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.549725"
                                 y3="-4.311404"
                                 z3="-4.772537"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.189549"
                                 y3="-4.105491"
                                 z3="-1.492811"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.858385"
                                 y3="-3.370874"
                                 z3="-6.633796"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.151817"
                                 y3="-2.161121"
                                 z3="-5.56592"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.062228"
                                 y3="-0.810186"
                                 z3="-3.409851"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.528133"
                                 y3="-4.653633"
                                 z3="-6.761331"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.611383"
                                 y3="-3.468675"
                                 z3="-1.161045"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.549547"
                                 y3="-4.271572"
                                 z3="-3.254684"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.459962"
                                 y3="-6.401802"
                                 z3="-0.245068"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.871575"
                                 y3="-3.754298"
                                 z3="-5.259467"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.52254"
                                 y3="-4.300946"
                                 z3="-4.007314"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.775904"
                                 y3="-7.250813"
                                 z3="-3.563567"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.136113"
                                 y3="-2.42495"
                                 z3="-2.578996"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.574679"
                                 y3="-2.8008"
                                 z3="-3.751099"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.939753"
                                 y3="-3.44474"
                                 z3="-4.175317"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.640524"
                                 y3="-0.91885"
                                 z3="-1.734882"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.483084"
                                 y3="-1.273279"
                                 z3="-2.114706"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.914111"
                                 y3="-6.601074"
                                 z3="-1.074271"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.984685"
                                 y3="-3.146613"
                                 z3="-1.412259"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.514821"
                                 y3="0.4606"
                                 z3="-2.267354"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.337132"
                                 y3="-8.188564"
                                 z3="-0.54359"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.577225"
                                 y3="-3.67022"
                                 z3="-5.987745"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.638997"
                                 y3="-0.85651"
                                 z3="-4.655425"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.146677"
                                 y3="0.020325"
                                 z3="-4.676179"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.753842"
                                 y3="-7.237965"
                                 z3="-2.812171"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.114911"
                                 y3="-2.631137"
                                 z3="-0.075636"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.739981"
                                 y3="-4.124735"
                                 z3="-7.246238"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.684185"
                                 y3="-5.565818"
                                 z3="0.055948"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.182611"
                                 y3="-2.62518"
                                 z3="-1.767189"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.102535"
                                 y3="-4.94074"
                                 z3="-0.506827"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.256328"
                                 y3="-3.04476"
                                 z3="-0.309837"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.152327"
                                 y3="-5.041031"
                                 z3="-3.420375"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.317252"
                                 y3="-1.495308"
                                 z3="-4.31117"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.017496"
                                 y3="-7.216418"
                                 z3="-3.466818"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.505663"
                                 y3="-6.712206"
                                 z3="-5.238608"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2971,-2.8177,-4.0688;5.093,-4.5628,-2.0877;1.0282,-1.9625,-2.6442;1.1638,-5.3985,-1.9324;2.05,-5.1874,-4.3835;3.2699,-7.6029,-4.9008;.6181,-6.1626,-2.3158;.4159,-7.5524,-4.6587;1.9622,-8.7545,-2.6626;3.3563,-6.1684,-2.5997;4.5497,-4.3114,-4.7725;2.1895,-4.1055,-1.4928;2.8584,-3.3709,-6.6338;.1518,-2.1611,-5.5659;3.0622,-.8102,-3.4099;.5281,-4.6536,-6.7613;7.6114,-3.4687,-1.161;3.5495,-4.2716,-3.2547;6.46,-6.4018,-.2451;.8716,-3.7543,-5.2595;-.5225,-4.3009,-4.0073;1.7759,-7.2508,-3.5636;4.1361,-2.4249,-2.579;6.5747,-2.8008,-3.7511;5.9398,-3.4447,-4.1753;6.6405,-.9188,-1.7349;1.4831,-1.2733,-2.1147;4.9141,-6.6011,-1.0743;1.9847,-3.1466,-1.4123;3.5148,.4606,-2.2674;4.3371,-8.1886,-.5436;3.5772,-3.6702,-5.9877;4.639,-.8565,-4.6554;2.1467,.0203,-4.6762;5.7538,-7.238,-2.8122;5.1149,-2.6311,-.0756;2.74,-4.1247,-7.2462;3.6842,-5.5658,.0559;6.1826,-2.6252,-1.7672;3.1025,-4.9407,-.5068;4.2563,-3.0448,-.3098;-.1523,-5.041,-3.4204;5.3173,-1.4953,-4.3112;5.0175,-7.2164,-3.4668;3.5057,-6.7122,-5.2386;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.81392958</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00993116</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">0.00216851</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">0.00993116</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216851</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13274923</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">0.04116758</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="2.298527"
                                 y3="-2.82808"
                                 z3="-4.062471"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.112217"
                                 y3="-4.555456"
                                 z3="-2.093419"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.99058"
                                 y3="-2.002049"
                                 z3="-2.633185"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.158205"
                                 y3="-5.302631"
                                 z3="-1.983184"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.101078"
                                 y3="-5.209351"
                                 z3="-4.447946"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.273939"
                                 y3="-7.673739"
                                 z3="-4.864412"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.600083"
                                 y3="-6.056164"
                                 z3="-2.385745"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.429577"
                                 y3="-7.560002"
                                 z3="-4.661762"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.91926"
                                 y3="-8.682365"
                                 z3="-2.579655"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.360023"
                                 y3="-6.159354"
                                 z3="-2.59671"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.577352"
                                 y3="-4.270792"
                                 z3="-4.769848"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.15864"
                                 y3="-4.138696"
                                 z3="-1.53231"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.886024"
                                 y3="-3.347368"
                                 z3="-6.65788"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.202204"
                                 y3="-2.163034"
                                 z3="-5.598241"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.023675"
                                 y3="-0.814828"
                                 z3="-3.35306"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.544526"
                                 y3="-4.661839"
                                 z3="-6.77797"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.679095"
                                 y3="-3.469231"
                                 z3="-1.278349"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.56369"
                                 y3="-4.270362"
                                 z3="-3.261822"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.431211"
                                 y3="-6.356186"
                                 z3="-0.214977"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.889918"
                                 y3="-3.765656"
                                 z3="-5.275341"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.482588"
                                 y3="-4.313768"
                                 z3="-4.022395"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.771266"
                                 y3="-7.222636"
                                 z3="-3.556317"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.117838"
                                 y3="-2.428212"
                                 z3="-2.537228"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.532924"
                                 y3="-2.78045"
                                 z3="-3.813243"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.892943"
                                 y3="-3.424415"
                                 z3="-4.238067"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.646094"
                                 y3="-0.928911"
                                 z3="-1.771053"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.436543"
                                 y3="-1.32261"
                                 z3="-2.084384"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.894638"
                                 y3="-6.591196"
                                 z3="-1.048805"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.965766"
                                 y3="-3.178076"
                                 z3="-1.432727"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.458278"
                                 y3="0.444447"
                                 z3="-2.191837"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.325254"
                                 y3="-8.166621"
                                 z3="-0.477294"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.597643"
                                 y3="-3.646104"
                                 z3="-6.00489"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.599083"
                                 y3="-0.815864"
                                 z3="-4.604261"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.106701"
                                 y3="0.026195"
                                 z3="-4.610633"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.726367"
                                 y3="-7.269583"
                                 z3="-2.769546"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.231422"
                                 y3="-2.664553"
                                 z3="-0.068229"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.773056"
                                 y3="-4.104144"
                                 z3="-7.26727"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.655451"
                                 y3="-5.53639"
                                 z3="0.057565"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.214876"
                                 y3="-2.641858"
                                 z3="-1.819903"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.050357"
                                 y3="-4.946404"
                                 z3="-0.520453"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.389078"
                                 y3="-3.129098"
                                 z3="-0.248385"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.118623"
                                 y3="-5.057734"
                                 z3="-3.421726"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.277014"
                                 y3="-1.468038"
                                 z3="-4.287266"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.992364"
                                 y3="-7.253917"
                                 z3="-3.427538"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.4969"
                                 y3="-6.803411"
                                 z3="-5.258144"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2985,-2.8281,-4.0625;5.1122,-4.5555,-2.0934;.9906,-2.002,-2.6332;1.1582,-5.3026,-1.9832;2.1011,-5.2094,-4.4479;3.2739,-7.6737,-4.8644;.6001,-6.0562,-2.3857;.4296,-7.56,-4.6618;1.9193,-8.6824,-2.5797;3.36,-6.1594,-2.5967;4.5774,-4.2708,-4.7698;2.1586,-4.1387,-1.5323;2.886,-3.3474,-6.6579;.2022,-2.163,-5.5982;3.0237,-.8148,-3.3531;.5445,-4.6618,-6.778;7.6791,-3.4692,-1.2783;3.5637,-4.2704,-3.2618;6.4312,-6.3562,-.215;.8899,-3.7657,-5.2753;-.4826,-4.3138,-4.0224;1.7713,-7.2226,-3.5563;4.1178,-2.4282,-2.5372;6.5329,-2.7805,-3.8132;5.8929,-3.4244,-4.2381;6.6461,-.9289,-1.7711;1.4365,-1.3226,-2.0844;4.8946,-6.5912,-1.0488;1.9658,-3.1781,-1.4327;3.4583,.4444,-2.1918;4.3253,-8.1666,-.4773;3.5976,-3.6461,-6.0049;4.5991,-.8159,-4.6043;2.1067,.0262,-4.6106;5.7264,-7.2696,-2.7695;5.2314,-2.6646,-.0682;2.7731,-4.1041,-7.2673;3.6555,-5.5364,.0576;6.2149,-2.6419,-1.8199;3.0504,-4.9464,-.5205;4.3891,-3.1291,-.2484;-.1186,-5.0577,-3.4217;5.277,-1.468,-4.2873;4.9924,-7.2539,-3.4275;3.4969,-6.8034,-5.2581;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</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">-11.81409026</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01018854</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">0.00261942</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">0.01018854</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261942</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02588969</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">0.00846599</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="2.298877"
                                 y3="-2.824855"
                                 z3="-4.06728"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.113055"
                                 y3="-4.556427"
                                 z3="-2.09514"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.988711"
                                 y3="-1.996003"
                                 z3="-2.635036"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.157521"
                                 y3="-5.31906"
                                 z3="-1.975013"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.098328"
                                 y3="-5.204081"
                                 z3="-4.436341"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.266599"
                                 y3="-7.658755"
                                 z3="-4.878638"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.599107"
                                 y3="-6.074938"
                                 z3="-2.369947"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.420239"
                                 y3="-7.552867"
                                 z3="-4.663558"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.929916"
                                 y3="-8.695205"
                                 z3="-2.605545"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.358942"
                                 y3="-6.158002"
                                 z3="-2.596811"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.575772"
                                 y3="-4.274043"
                                 z3="-4.773922"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.168818"
                                 y3="-4.127208"
                                 z3="-1.528411"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.880626"
                                 y3="-3.356569"
                                 z3="-6.661783"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.196268"
                                 y3="-2.168461"
                                 z3="-5.607198"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.025966"
                                 y3="-0.81311"
                                 z3="-3.360737"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.540738"
                                 y3="-4.681871"
                                 z3="-6.76516"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.674874"
                                 y3="-3.466843"
                                 z3="-1.255434"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.564798"
                                 y3="-4.269015"
                                 z3="-3.262825"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.434906"
                                 y3="-6.354231"
                                 z3="-0.221568"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.887591"
                                 y3="-3.767076"
                                 z3="-5.274441"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.483799"
                                 y3="-4.307781"
                                 z3="-4.014192"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.766725"
                                 y3="-7.223933"
                                 z3="-3.562547"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.124866"
                                 y3="-2.427096"
                                 z3="-2.547886"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.550026"
                                 y3="-2.778922"
                                 z3="-3.798663"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.912056"
                                 y3="-3.420725"
                                 z3="-4.229566"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.636691"
                                 y3="-0.927296"
                                 z3="-1.751995"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.442739"
                                 y3="-1.320777"
                                 z3="-2.087888"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.895938"
                                 y3="-6.589807"
                                 z3="-1.050345"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.970941"
                                 y3="-3.165943"
                                 z3="-1.438299"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.472082"
                                 y3="0.439637"
                                 z3="-2.197353"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.32755"
                                 y3="-8.163828"
                                 z3="-0.472613"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.592881"
                                 y3="-3.652778"
                                 z3="-6.007271"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.599546"
                                 y3="-0.81611"
                                 z3="-4.6167"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.108194"
                                 y3="0.033054"
                                 z3="-4.614163"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.722248"
                                 y3="-7.272477"
                                 z3="-2.770616"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.214209"
                                 y3="-2.671069"
                                 z3="-0.06628"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.767775"
                                 y3="-4.116405"
                                 z3="-7.267668"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.664215"
                                 y3="-5.530854"
                                 z3="0.062414"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.213373"
                                 y3="-2.641493"
                                 z3="-1.809187"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.059869"
                                 y3="-4.93611"
                                 z3="-0.50978"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.380304"
                                 y3="-3.14989"
                                 z3="-0.251262"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.119268"
                                 y3="-5.056279"
                                 z3="-3.421046"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.273966"
                                 y3="-1.469695"
                                 z3="-4.297326"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.991432"
                                 y3="-7.241207"
                                 z3="-3.431156"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.484261"
                                 y3="-6.784133"
                                 z3="-5.26614"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2989,-2.8249,-4.0673;5.1131,-4.5564,-2.0951;.9887,-1.996,-2.635;1.1575,-5.3191,-1.975;2.0983,-5.2041,-4.4363;3.2666,-7.6588,-4.8786;.5991,-6.0749,-2.3699;.4202,-7.5529,-4.6636;1.9299,-8.6952,-2.6055;3.3589,-6.158,-2.5968;4.5758,-4.274,-4.7739;2.1688,-4.1272,-1.5284;2.8806,-3.3566,-6.6618;.1963,-2.1685,-5.6072;3.026,-.8131,-3.3607;.5407,-4.6819,-6.7652;7.6749,-3.4668,-1.2554;3.5648,-4.269,-3.2628;6.4349,-6.3542,-.2216;.8876,-3.7671,-5.2744;-.4838,-4.3078,-4.0142;1.7667,-7.2239,-3.5625;4.1249,-2.4271,-2.5479;6.55,-2.7789,-3.7987;5.9121,-3.4207,-4.2296;6.6367,-.9273,-1.752;1.4427,-1.3208,-2.0879;4.8959,-6.5898,-1.0503;1.9709,-3.1659,-1.4383;3.4721,.4396,-2.1974;4.3275,-8.1638,-.4726;3.5929,-3.6528,-6.0073;4.5995,-.8161,-4.6167;2.1082,.0331,-4.6142;5.7222,-7.2725,-2.7706;5.2142,-2.6711,-.0663;2.7678,-4.1164,-7.2677;3.6642,-5.5309,.0624;6.2134,-2.6415,-1.8092;3.0599,-4.9361,-.5098;4.3803,-3.1499,-.2513;-.1193,-5.0563,-3.421;5.274,-1.4697,-4.2973;4.9914,-7.2412,-3.4312;3.4843,-6.7841,-5.2661;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</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">-11.81471993</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00860192</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">0.00214058</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">0.00860192</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214058</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14201569</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">0.02698685</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="2.297914"
                                 y3="-2.821391"
                                 z3="-4.088438"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.121692"
                                 y3="-4.555295"
                                 z3="-2.102806"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.967736"
                                 y3="-2.000659"
                                 z3="-2.652648"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.175725"
                                 y3="-5.344663"
                                 z3="-1.956284"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.103012"
                                 y3="-5.197971"
                                 z3="-4.426525"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.24992"
                                 y3="-7.616401"
                                 z3="-4.918694"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.608845"
                                 y3="-6.10196"
                                 z3="-2.334847"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.397013"
                                 y3="-7.542224"
                                 z3="-4.657777"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.976946"
                                 y3="-8.708484"
                                 z3="-2.664688"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.362488"
                                 y3="-6.148884"
                                 z3="-2.596133"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.583715"
                                 y3="-4.263783"
                                 z3="-4.784217"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.18319"
                                 y3="-4.108022"
                                 z3="-1.538734"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.875967"
                                 y3="-3.397391"
                                 z3="-6.679927"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.217636"
                                 y3="-2.174501"
                                 z3="-5.673507"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="3.016418"
                                 y3="-0.812146"
                                 z3="-3.373503"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.526124"
                                 y3="-4.758323"
                                 z3="-6.71946"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.687736"
                                 y3="-3.451673"
                                 z3="-1.239781"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.570155"
                                 y3="-4.262762"
                                 z3="-3.268304"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.436321"
                                 y3="-6.329239"
                                 z3="-0.235451"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.879341"
                                 y3="-3.770442"
                                 z3="-5.278301"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.488155"
                                 y3="-4.253755"
                                 z3="-3.992836"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.760327"
                                 y3="-7.217082"
                                 z3="-3.580062"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.136942"
                                 y3="-2.423602"
                                 z3="-2.574547"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.568824"
                                 y3="-2.771651"
                                 z3="-3.775514"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.926432"
                                 y3="-3.401455"
                                 z3="-4.220054"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.596516"
                                 y3="-0.925741"
                                 z3="-1.688339"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.444245"
                                 y3="-1.344168"
                                 z3="-2.101846"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.891065"
                                 y3="-6.581549"
                                 z3="-1.046337"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.974063"
                                 y3="-3.145801"
                                 z3="-1.465107"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.491255"
                                 y3="0.406973"
                                 z3="-2.186622"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.330226"
                                 y3="-8.144508"
                                 z3="-0.426737"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.584515"
                                 y3="-3.678146"
                                 z3="-6.011028"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.592253"
                                 y3="-0.806511"
                                 z3="-4.631079"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.09673"
                                 y3="0.062361"
                                 z3="-4.606806"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.698655"
                                 y3="-7.297859"
                                 z3="-2.754585"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.201997"
                                 y3="-2.713805"
                                 z3="-0.055529"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.768812"
                                 y3="-4.175295"
                                 z3="-7.264525"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.677404"
                                 y3="-5.49083"
                                 z3="0.062779"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.212653"
                                 y3="-2.646228"
                                 z3="-1.795299"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.073417"
                                 y3="-4.894278"
                                 z3="-0.506765"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.427642"
                                 y3="-3.291905"
                                 z3="-0.22261"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.138915"
                                 y3="-5.008443"
                                 z3="-3.396789"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.268781"
                                 y3="-1.445146"
                                 z3="-4.291758"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.981778"
                                 y3="-7.222328"
                                 z3="-3.425566"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.435111"
                                 y3="-6.733569"
                                 z3="-5.304727"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2979,-2.8214,-4.0884;5.1217,-4.5553,-2.1028;.9677,-2.0007,-2.6526;1.1757,-5.3447,-1.9563;2.103,-5.198,-4.4265;3.2499,-7.6164,-4.9187;.6088,-6.102,-2.3348;.397,-7.5422,-4.6578;1.9769,-8.7085,-2.6647;3.3625,-6.1489,-2.5961;4.5837,-4.2638,-4.7842;2.1832,-4.108,-1.5387;2.876,-3.3974,-6.6799;.2176,-2.1745,-5.6735;3.0164,-.8121,-3.3735;.5261,-4.7583,-6.7195;7.6877,-3.4517,-1.2398;3.5702,-4.2628,-3.2683;6.4363,-6.3292,-.2355;.8793,-3.7704,-5.2783;-.4882,-4.2538,-3.9928;1.7603,-7.2171,-3.5801;4.1369,-2.4236,-2.5745;6.5688,-2.7717,-3.7755;5.9264,-3.4015,-4.2201;6.5965,-.9257,-1.6883;1.4442,-1.3442,-2.1018;4.8911,-6.5815,-1.0463;1.9741,-3.1458,-1.4651;3.4913,.407,-2.1866;4.3302,-8.1445,-.4267;3.5845,-3.6781,-6.011;4.5923,-.8065,-4.6311;2.0967,.0624,-4.6068;5.6987,-7.2979,-2.7546;5.202,-2.7138,-.0555;2.7688,-4.1753,-7.2645;3.6774,-5.4908,.0628;6.2127,-2.6462,-1.7953;3.0734,-4.8943,-.5068;4.4276,-3.2919,-.2226;-.1389,-5.0084,-3.3968;5.2688,-1.4451,-4.2918;4.9818,-7.2223,-3.4256;3.4351,-6.7336,-5.3047;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.81625283</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00779433</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">0.00224826</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">0.00779433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224826</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19541176</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">0.03151319</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="2.297517"
                                 y3="-2.820184"
                                 z3="-4.111263"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.138422"
                                 y3="-4.553467"
                                 z3="-2.114828"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.939447"
                                 y3="-2.008777"
                                 z3="-2.669238"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.175196"
                                 y3="-5.353716"
                                 z3="-1.944033"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.115945"
                                 y3="-5.195447"
                                 z3="-4.429879"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.238238"
                                 y3="-7.581845"
                                 z3="-4.94112"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.603163"
                                 y3="-6.112732"
                                 z3="-2.315412"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.375625"
                                 y3="-7.536455"
                                 z3="-4.649831"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.020316"
                                 y3="-8.704185"
                                 z3="-2.710087"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.364202"
                                 y3="-6.133185"
                                 z3="-2.590702"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.595842"
                                 y3="-4.247723"
                                 z3="-4.795622"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.193635"
                                 y3="-4.089939"
                                 z3="-1.555621"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.875281"
                                 y3="-3.43334"
                                 z3="-6.704558"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.246409"
                                 y3="-2.183439"
                                 z3="-5.748201"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.999295"
                                 y3="-0.81155"
                                 z3="-3.379972"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.512877"
                                 y3="-4.830426"
                                 z3="-6.674948"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.713479"
                                 y3="-3.431202"
                                 z3="-1.248217"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.578414"
                                 y3="-4.253984"
                                 z3="-3.276726"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.431829"
                                 y3="-6.294499"
                                 z3="-0.246709"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.873383"
                                 y3="-3.774229"
                                 z3="-5.285577"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.478714"
                                 y3="-4.206897"
                                 z3="-3.971856"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.750675"
                                 y3="-7.201576"
                                 z3="-3.593308"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.144062"
                                 y3="-2.419679"
                                 z3="-2.59682"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.586196"
                                 y3="-2.744872"
                                 z3="-3.75936"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.93971"
                                 y3="-3.357801"
                                 z3="-4.226058"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.550068"
                                 y3="-0.928394"
                                 z3="-1.610589"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.437103"
                                 y3="-1.372783"
                                 z3="-2.113135"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.879951"
                                 y3="-6.569777"
                                 z3="-1.036261"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.979815"
                                 y3="-3.125909"
                                 z3="-1.493279"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.503715"
                                 y3="0.370977"
                                 z3="-2.169324"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.330461"
                                 y3="-8.116588"
                                 z3="-0.363159"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.580743"
                                 y3="-3.694652"
                                 z3="-6.021564"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.572575"
                                 y3="-0.79182"
                                 z3="-4.647488"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.073748"
                                 y3="0.090286"
                                 z3="-4.589661"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.662193"
                                 y3="-7.332042"
                                 z3="-2.728792"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.210752"
                                 y3="-2.779217"
                                 z3="-0.041994"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.77555"
                                 y3="-4.230543"
                                 z3="-7.264757"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.68315"
                                 y3="-5.442233"
                                 z3="0.061763"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.214957"
                                 y3="-2.65305"
                                 z3="-1.788667"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.060361"
                                 y3="-4.864048"
                                 z3="-0.509463"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.541794"
                                 y3="-3.487317"
                                 z3="-0.168154"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.136613"
                                 y3="-4.970084"
                                 z3="-3.378522"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.250885"
                                 y3="-1.422614"
                                 z3="-4.299897"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.963298"
                                 y3="-7.212933"
                                 z3="-3.411584"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.385516"
                                 y3="-6.696645"
                                 z3="-5.337842"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9)28-2(10,11,12,13)30-4(18,19,20,21)32-5(22,23,24,25)31-3(14,15,16,17)29(1)6(28,30,31,32,26)27;/h7,10-11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3O3HHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s2s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2975,-2.8202,-4.1113;5.1384,-4.5535,-2.1148;.9394,-2.0088,-2.6692;1.1752,-5.3537,-1.944;2.1159,-5.1954,-4.4299;3.2382,-7.5818,-4.9411;.6032,-6.1127,-2.3154;.3756,-7.5365,-4.6498;2.0203,-8.7042,-2.7101;3.3642,-6.1332,-2.5907;4.5958,-4.2477,-4.7956;2.1936,-4.0899,-1.5556;2.8753,-3.4333,-6.7046;.2464,-2.1834,-5.7482;2.9993,-.8115,-3.38;.5129,-4.8304,-6.6749;7.7135,-3.4312,-1.2482;3.5784,-4.254,-3.2767;6.4318,-6.2945,-.2467;.8734,-3.7742,-5.2856;-.4787,-4.2069,-3.9719;1.7507,-7.2016,-3.5933;4.1441,-2.4197,-2.5968;6.5862,-2.7449,-3.7594;5.9397,-3.3578,-4.2261;6.5501,-.9284,-1.6106;1.4371,-1.3728,-2.1131;4.88,-6.5698,-1.0363;1.9798,-3.1259,-1.4933;3.5037,.371,-2.1693;4.3305,-8.1166,-.3632;3.5807,-3.6947,-6.0216;4.5726,-.7918,-4.6475;2.0737,.0903,-4.5897;5.6622,-7.332,-2.7288;5.2108,-2.7792,-.042;2.7755,-4.2305,-7.2648;3.6831,-5.4422,.0618;6.215,-2.653,-1.7887;3.0604,-4.864,-.5095;4.5418,-3.4873,-.1682;-.1366,-4.9701,-3.3785;5.2509,-1.4226,-4.2999;4.9633,-7.2129,-3.4116;3.3855,-6.6966,-5.3378;/R:/0/N:20,15,22,39,28,18,21,14,16,27,33,30,34,6,7,8,9,24,36,17,26,35,38,19,31,12,11,1,5,23,10,2;13/E:(2,3)(4,5)(8,9)(10,11,14,15)(12,13,16,17)(18,19,22,23)(20,21,24,25)(28,29)(30,31);/CRV:6.7,8.1,9.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,28.3,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.81750219</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01903617</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">0.00354718</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">0.01903617</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00354718</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30779521</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">0.05270572</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="2.292612"
                                 y3="-2.824596"
                                 z3="-4.146463"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.170073"
                                 y3="-4.555305"
                                 z3="-2.141849"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.897517"
                                 y3="-2.026287"
                                 z3="-2.683872"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.189772"
                                 y3="-5.348009"
                                 z3="-1.934242"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.134066"
                                 y3="-5.198551"
                                 z3="-4.451946"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.22537"
                                 y3="-7.548947"
                                 z3="-4.955371"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.601948"
                                 y3="-6.102506"
                                 z3="-2.298672"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.349026"
                                 y3="-7.543575"
                                 z3="-4.626679"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.08083"
                                 y3="-8.678387"
                                 z3="-2.743264"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.365003"
                                 y3="-6.104666"
                                 z3="-2.579631"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.612417"
                                 y3="-4.219789"
                                 z3="-4.811531"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.194074"
                                 y3="-4.082603"
                                 z3="-1.585411"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.881971"
                                 y3="-3.481848"
                                 z3="-6.742998"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.297278"
                                 y3="-2.197613"
                                 z3="-5.8668"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.96577"
                                 y3="-0.813645"
                                 z3="-3.382564"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.49928"
                                 y3="-4.914271"
                                 z3="-6.630769"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.749103"
                                 y3="-3.401798"
                                 z3="-1.28698"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.586725"
                                 y3="-4.241125"
                                 z3="-3.292166"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.423819"
                                 y3="-6.247778"
                                 z3="-0.268235"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.864653"
                                 y3="-3.778318"
                                 z3="-5.307595"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.475014"
                                 y3="-4.141164"
                                 z3="-3.969016"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.738637"
                                 y3="-7.176489"
                                 z3="-3.602893"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.137982"
                                 y3="-2.41731"
                                 z3="-2.620623"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.586302"
                                 y3="-2.686304"
                                 z3="-3.73886"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.938328"
                                 y3="-3.278224"
                                 z3="-4.236143"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.474905"
                                 y3="-0.947347"
                                 z3="-1.470747"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.417759"
                                 y3="-1.41094"
                                 z3="-2.125263"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.858941"
                                 y3="-6.551662"
                                 z3="-1.01998"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.987134"
                                 y3="-3.116041"
                                 z3="-1.51845"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.503607"
                                 y3="0.318985"
                                 z3="-2.14045"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.318683"
                                 y3="-8.06444"
                                 z3="-0.263512"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.58207"
                                 y3="-3.71159"
                                 z3="-6.041198"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.534899"
                                 y3="-0.767714"
                                 z3="-4.66292"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.032437"
                                 y3="0.123907"
                                 z3="-4.559814"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.592839"
                                 y3="-7.395642"
                                 z3="-2.686356"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.235867"
                                 y3="-2.904523"
                                 z3="-0.016435"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.796278"
                                 y3="-4.304781"
                                 z3="-7.26772"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.709766"
                                 y3="-5.33523"
                                 z3="0.042625"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.208313"
                                 y3="-2.666327"
                                 z3="-1.778293"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.070712"
                                 y3="-4.776898"
                                 z3="-0.541691"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.80846"
                                 y3="-3.795112"
                                 z3="-0.051886"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.151311"
                                 y3="-4.918812"
                                 z3="-3.378184"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.224561"
                                 y3="-1.379644"
                                 z3="-4.304705"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.91834"
                                 y3="-7.228624"
                                 z3="-3.383625"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.318665"
                                 y3="-6.668991"
                                 z3="-5.379139"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2926,-2.8246,-4.1465;5.1701,-4.5553,-2.1418;.8975,-2.0263,-2.6839;1.1898,-5.348,-1.9342;2.1341,-5.1986,-4.4519;3.2254,-7.5489,-4.9554;.6019,-6.1025,-2.2987;.349,-7.5436,-4.6267;2.0808,-8.6784,-2.7433;3.365,-6.1047,-2.5796;4.6124,-4.2198,-4.8115;2.1941,-4.0826,-1.5854;2.882,-3.4818,-6.743;.2973,-2.1976,-5.8668;2.9658,-.8136,-3.3826;.4993,-4.9143,-6.6308;7.7491,-3.4018,-1.287;3.5867,-4.2411,-3.2922;6.4238,-6.2478,-.2682;.8647,-3.7783,-5.3076;-.475,-4.1412,-3.969;1.7386,-7.1765,-3.6029;4.138,-2.4173,-2.6206;6.5863,-2.6863,-3.7389;5.9383,-3.2782,-4.2361;6.4749,-.9473,-1.4707;1.4178,-1.4109,-2.1253;4.8589,-6.5517,-1.02;1.9871,-3.116,-1.5185;3.5036,.319,-2.1404;4.3187,-8.0644,-.2635;3.5821,-3.7116,-6.0412;4.5349,-.7677,-4.6629;2.0324,.1239,-4.5598;5.5928,-7.3956,-2.6864;5.2359,-2.9045,-.0164;2.7963,-4.3048,-7.2677;3.7098,-5.3352,.0426;6.2083,-2.6663,-1.7783;3.0707,-4.7769,-.5417;4.8085,-3.7951,-.0519;-.1513,-4.9188,-3.3782;5.2246,-1.3796,-4.3047;4.9183,-7.2286,-3.3836;3.3187,-6.669,-5.3791;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.81763700</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03510176</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">0.00584425</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">0.03510176</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00584425</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15057526</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">0.03158781</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="2.294212"
                                 y3="-2.823567"
                                 z3="-4.125914"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.155891"
                                 y3="-4.551888"
                                 z3="-2.137234"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.937267"
                                 y3="-2.014019"
                                 z3="-2.669506"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.171451"
                                 y3="-5.33723"
                                 z3="-1.948254"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.129889"
                                 y3="-5.193542"
                                 z3="-4.441078"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.239279"
                                 y3="-7.568049"
                                 z3="-4.927245"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.591644"
                                 y3="-6.087151"
                                 z3="-2.330598"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.358508"
                                 y3="-7.540489"
                                 z3="-4.640717"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.02456"
                                 y3="-8.670759"
                                 z3="-2.690165"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.361795"
                                 y3="-6.115414"
                                 z3="-2.584737"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.603384"
                                 y3="-4.233942"
                                 z3="-4.801843"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.187334"
                                 y3="-4.092536"
                                 z3="-1.568576"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.878646"
                                 y3="-3.453388"
                                 z3="-6.709365"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.24047"
                                 y3="-2.200074"
                                 z3="-5.791814"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.98943"
                                 y3="-0.811505"
                                 z3="-3.38768"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.516937"
                                 y3="-4.855723"
                                 z3="-6.669194"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.732116"
                                 y3="-3.416024"
                                 z3="-1.27397"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.582527"
                                 y3="-4.244382"
                                 z3="-3.284843"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.440871"
                                 y3="-6.290579"
                                 z3="-0.274292"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.866532"
                                 y3="-3.780053"
                                 z3="-5.291701"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.478793"
                                 y3="-4.209652"
                                 z3="-3.969413"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.739277"
                                 y3="-7.185171"
                                 z3="-3.596268"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.136373"
                                 y3="-2.416206"
                                 z3="-2.603657"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.579861"
                                 y3="-2.706484"
                                 z3="-3.745678"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.937499"
                                 y3="-3.316255"
                                 z3="-4.223174"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.49122"
                                 y3="-0.928075"
                                 z3="-1.539523"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.433295"
                                 y3="-1.369483"
                                 z3="-2.12129"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.875167"
                                 y3="-6.564599"
                                 z3="-1.038566"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.981151"
                                 y3="-3.128571"
                                 z3="-1.494554"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.495121"
                                 y3="0.361519"
                                 z3="-2.168498"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.322819"
                                 y3="-8.093587"
                                 z3="-0.328582"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.583778"
                                 y3="-3.698891"
                                 z3="-6.021224"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.563124"
                                 y3="-0.788379"
                                 z3="-4.656486"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.059956"
                                 y3="0.094587"
                                 z3="-4.592273"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.629019"
                                 y3="-7.362027"
                                 z3="-2.728562"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.221262"
                                 y3="-2.841826"
                                 z3="-0.023022"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.789311"
                                 y3="-4.260294"
                                 z3="-7.256844"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.713451"
                                 y3="-5.389045"
                                 z3="0.044371"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.209341"
                                 y3="-2.657249"
                                 z3="-1.774341"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.074486"
                                 y3="-4.822309"
                                 z3="-0.53527"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.657885"
                                 y3="-3.649224"
                                 z3="-0.102703"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.124938"
                                 y3="-4.969699"
                                 z3="-3.381139"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.255505"
                                 y3="-1.402523"
                                 z3="-4.301343"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.926765"
                                 y3="-7.239413"
                                 z3="-3.408123"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.375789"
                                 y3="-6.687362"
                                 z3="-5.337429"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2942,-2.8236,-4.1259;5.1559,-4.5519,-2.1372;.9373,-2.014,-2.6695;1.1715,-5.3372,-1.9483;2.1299,-5.1935,-4.4411;3.2393,-7.568,-4.9272;.5916,-6.0872,-2.3306;.3585,-7.5405,-4.6407;2.0246,-8.6708,-2.6902;3.3618,-6.1154,-2.5847;4.6034,-4.2339,-4.8018;2.1873,-4.0925,-1.5686;2.8786,-3.4534,-6.7094;.2405,-2.2001,-5.7918;2.9894,-.8115,-3.3877;.5169,-4.8557,-6.6692;7.7321,-3.416,-1.274;3.5825,-4.2444,-3.2848;6.4409,-6.2906,-.2743;.8665,-3.7801,-5.2917;-.4788,-4.2097,-3.9694;1.7393,-7.1852,-3.5963;4.1364,-2.4162,-2.6037;6.5799,-2.7065,-3.7457;5.9375,-3.3163,-4.2232;6.4912,-.9281,-1.5395;1.4333,-1.3695,-2.1213;4.8752,-6.5646,-1.0386;1.9812,-3.1286,-1.4946;3.4951,.3615,-2.1685;4.3228,-8.0936,-.3286;3.5838,-3.6989,-6.0212;4.5631,-.7884,-4.6565;2.06,.0946,-4.5923;5.629,-7.362,-2.7286;5.2213,-2.8418,-.023;2.7893,-4.2603,-7.2568;3.7135,-5.389,.0444;6.2093,-2.6572,-1.7743;3.0745,-4.8223,-.5353;4.6579,-3.6492,-.1027;-.1249,-4.9697,-3.3811;5.2555,-1.4025,-4.3013;4.9268,-7.2394,-3.4081;3.3758,-6.6874,-5.3374;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.81981193</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02356816</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">0.00344547</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">0.02356816</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00344547</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05224122</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">0.01447978</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="2.295583"
                                 y3="-2.824679"
                                 z3="-4.123623"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.165773"
                                 y3="-4.550484"
                                 z3="-2.151457"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.941505"
                                 y3="-2.018434"
                                 z3="-2.665404"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.166622"
                                 y3="-5.306964"
                                 z3="-1.969326"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.136665"
                                 y3="-5.195613"
                                 z3="-4.44906"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.245213"
                                 y3="-7.593165"
                                 z3="-4.90167"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.586516"
                                 y3="-6.05594"
                                 z3="-2.355951"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.360358"
                                 y3="-7.552348"
                                 z3="-4.637022"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.003095"
                                 y3="-8.643803"
                                 z3="-2.643659"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.359348"
                                 y3="-6.108198"
                                 z3="-2.578503"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.604397"
                                 y3="-4.231777"
                                 z3="-4.80058"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.178267"
                                 y3="-4.099445"
                                 z3="-1.566999"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.887832"
                                 y3="-3.445372"
                                 z3="-6.711541"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.236538"
                                 y3="-2.202595"
                                 z3="-5.792148"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.985971"
                                 y3="-0.811069"
                                 z3="-3.382229"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.533022"
                                 y3="-4.83603"
                                 z3="-6.692042"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.744006"
                                 y3="-3.409982"
                                 z3="-1.307896"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.58339"
                                 y3="-4.241251"
                                 z3="-3.286907"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.451147"
                                 y3="-6.295946"
                                 z3="-0.289872"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.872667"
                                 y3="-3.780079"
                                 z3="-5.29771"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.4820"
                                 y3="-4.223223"
                                 z3="-3.98691"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.736339"
                                 y3="-7.181504"
                                 z3="-3.590722"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.124201"
                                 y3="-2.417087"
                                 z3="-2.592494"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.560268"
                                 y3="-2.685904"
                                 z3="-3.753401"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.924858"
                                 y3="-3.305003"
                                 z3="-4.224982"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.470302"
                                 y3="-0.92608"
                                 z3="-1.532365"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.424076"
                                 y3="-1.361863"
                                 z3="-2.119666"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.877589"
                                 y3="-6.562917"
                                 z3="-1.041146"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.980967"
                                 y3="-3.135351"
                                 z3="-1.480069"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.473299"
                                 y3="0.375014"
                                 z3="-2.168855"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.317637"
                                 y3="-8.082837"
                                 z3="-0.321147"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.59448"
                                 y3="-3.695934"
                                 z3="-6.028018"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.561536"
                                 y3="-0.78238"
                                 z3="-4.648376"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.049932"
                                 y3="0.078748"
                                 z3="-4.593875"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.616297"
                                 y3="-7.37038"
                                 z3="-2.737889"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.244097"
                                 y3="-2.864419"
                                 z3="-0.012815"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.794786"
                                 y3="-4.248367"
                                 z3="-7.263404"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.734027"
                                 y3="-5.372334"
                                 z3="0.041588"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.207975"
                                 y3="-2.657752"
                                 z3="-1.772163"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.062494"
                                 y3="-4.834689"
                                 z3="-0.538624"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.710126"
                                 y3="-3.697042"
                                 z3="-0.065872"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.12401"
                                 y3="-4.97667"
                                 z3="-3.390981"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.257434"
                                 y3="-1.396072"
                                 z3="-4.297076"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.900975"
                                 y3="-7.26408"
                                 z3="-3.407708"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.394869"
                                 y3="-6.719238"
                                 z3="-5.321748"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2956,-2.8247,-4.1236;5.1658,-4.5505,-2.1515;.9415,-2.0184,-2.6654;1.1666,-5.307,-1.9693;2.1367,-5.1956,-4.4491;3.2452,-7.5932,-4.9017;.5865,-6.0559,-2.356;.3604,-7.5523,-4.637;2.0031,-8.6438,-2.6437;3.3593,-6.1082,-2.5785;4.6044,-4.2318,-4.8006;2.1783,-4.0994,-1.567;2.8878,-3.4454,-6.7115;.2365,-2.2026,-5.7921;2.986,-.8111,-3.3822;.533,-4.836,-6.692;7.744,-3.41,-1.3079;3.5834,-4.2413,-3.2869;6.4511,-6.2959,-.2899;.8727,-3.7801,-5.2977;-.482,-4.2232,-3.9869;1.7363,-7.1815,-3.5907;4.1242,-2.4171,-2.5925;6.5603,-2.6859,-3.7534;5.9249,-3.305,-4.225;6.4703,-.9261,-1.5324;1.4241,-1.3619,-2.1197;4.8776,-6.5629,-1.0411;1.981,-3.1354,-1.4801;3.4733,.375,-2.1689;4.3176,-8.0828,-.3211;3.5945,-3.6959,-6.028;4.5615,-.7824,-4.6484;2.0499,.0787,-4.5939;5.6163,-7.3704,-2.7379;5.2441,-2.8644,-.0128;2.7948,-4.2484,-7.2634;3.734,-5.3723,.0416;6.208,-2.6578,-1.7722;3.0625,-4.8347,-.5386;4.7101,-3.697,-.0659;-.124,-4.9767,-3.391;5.2574,-1.3961,-4.2971;4.901,-7.2641,-3.4077;3.3949,-6.7192,-5.3217;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.82128306</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01945695</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">0.00279700</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">0.01945695</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00279700</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17290311</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">0.04214752</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="2.29116"
                                 y3="-2.829587"
                                 z3="-4.12618"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.19715"
                                 y3="-4.552063"
                                 z3="-2.195522"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.953074"
                                 y3="-2.045209"
                                 z3="-2.649546"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.163125"
                                 y3="-5.243804"
                                 z3="-2.007615"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.145032"
                                 y3="-5.200366"
                                 z3="-4.467095"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.255531"
                                 y3="-7.630738"
                                 z3="-4.844617"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.580282"
                                 y3="-5.982393"
                                 z3="-2.419084"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.357525"
                                 y3="-7.584718"
                                 z3="-4.623495"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.955205"
                                 y3="-8.580072"
                                 z3="-2.547408"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.353699"
                                 y3="-6.091392"
                                 z3="-2.563035"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.599876"
                                 y3="-4.222495"
                                 z3="-4.800874"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.150548"
                                 y3="-4.125139"
                                 z3="-1.565346"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.906554"
                                 y3="-3.439908"
                                 z3="-6.714058"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.237622"
                                 y3="-2.202661"
                                 z3="-5.811094"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.969846"
                                 y3="-0.815361"
                                 z3="-3.373994"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.564528"
                                 y3="-4.798279"
                                 z3="-6.739089"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.7693"
                                 y3="-3.382497"
                                 z3="-1.392928"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.580936"
                                 y3="-4.235981"
                                 z3="-3.292619"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.475098"
                                 y3="-6.320548"
                                 z3="-0.338414"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.878143"
                                 y3="-3.776916"
                                 z3="-5.314897"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.49075"
                                 y3="-4.244014"
                                 z3="-4.026584"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.725452"
                                 y3="-7.172415"
                                 z3="-3.580913"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.084809"
                                 y3="-2.424636"
                                 z3="-2.568101"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.511515"
                                 y3="-2.61503"
                                 z3="-3.760202"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.900917"
                                 y3="-3.254141"
                                 z3="-4.228564"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.393181"
                                 y3="-0.929929"
                                 z3="-1.475944"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.397338"
                                 y3="-1.34736"
                                 z3="-2.123155"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.877814"
                                 y3="-6.559461"
                                 z3="-1.049098"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.9717"
                                 y3="-3.164385"
                                 z3="-1.445026"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.410455"
                                 y3="0.396702"
                                 z3="-2.168043"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.276363"
                                 y3="-8.037607"
                                 z3="-0.284803"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.613262"
                                 y3="-3.696465"
                                 z3="-6.035137"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.55936"
                                 y3="-0.783398"
                                 z3="-4.614862"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.03485"
                                 y3="0.048522"
                                 z3="-4.605974"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.580492"
                                 y3="-7.415934"
                                 z3="-2.745969"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.281212"
                                 y3="-2.963611"
                                 z3="0.006162"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.809917"
                                 y3="-4.236532"
                                 z3="-7.273036"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.820057"
                                 y3="-5.268402"
                                 z3="0.003954"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.192394"
                                 y3="-2.664125"
                                 z3="-1.755601"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.149231"
                                 y3="-4.736604"
                                 z3="-0.602048"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.859561"
                                 y3="-3.869945"
                                 z3="0.021122"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.131351"
                                 y3="-4.995022"
                                 z3="-3.424455"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.260622"
                                 y3="-1.392038"
                                 z3="-4.256151"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.838494"
                                 y3="-7.355075"
                                 z3="-3.395005"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.439341"
                                 y3="-6.769501"
                                 z3="-5.277974"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2912,-2.8296,-4.1262;5.1971,-4.5521,-2.1955;.9531,-2.0452,-2.6495;1.1631,-5.2438,-2.0076;2.145,-5.2004,-4.4671;3.2555,-7.6307,-4.8446;.5803,-5.9824,-2.4191;.3575,-7.5847,-4.6235;1.9552,-8.5801,-2.5474;3.3537,-6.0914,-2.563;4.5999,-4.2225,-4.8009;2.1505,-4.1251,-1.5653;2.9066,-3.4399,-6.7141;.2376,-2.2027,-5.8111;2.9698,-.8154,-3.374;.5645,-4.7983,-6.7391;7.7693,-3.3825,-1.3929;3.5809,-4.236,-3.2926;6.4751,-6.3205,-.3384;.8781,-3.7769,-5.3149;-.4908,-4.244,-4.0266;1.7255,-7.1724,-3.5809;4.0848,-2.4246,-2.5681;6.5115,-2.615,-3.7602;5.9009,-3.2541,-4.2286;6.3932,-.9299,-1.4759;1.3973,-1.3474,-2.1232;4.8778,-6.5595,-1.0491;1.9717,-3.1644,-1.445;3.4105,.3967,-2.168;4.2764,-8.0376,-.2848;3.6133,-3.6965,-6.0351;4.5594,-.7834,-4.6149;2.0349,.0485,-4.606;5.5805,-7.4159,-2.746;5.2812,-2.9636,.0062;2.8099,-4.2365,-7.273;3.8201,-5.2684,.004;6.1924,-2.6641,-1.7556;3.1492,-4.7366,-.602;4.8596,-3.8699,.0211;-.1314,-4.995,-3.4245;5.2606,-1.392,-4.2562;4.8385,-7.3551,-3.395;3.4393,-6.7695,-5.278;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.82223449</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01600213</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">0.00364514</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">0.01600213</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00364514</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05739614</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">0.01301634</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="2.294765"
                                 y3="-2.823321"
                                 z3="-4.126713"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.19002"
                                 y3="-4.548306"
                                 z3="-2.188151"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.945267"
                                 y3="-2.037112"
                                 z3="-2.655328"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.169012"
                                 y3="-5.261732"
                                 z3="-1.98999"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.139163"
                                 y3="-5.198471"
                                 z3="-4.450212"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.242758"
                                 y3="-7.621239"
                                 z3="-4.860908"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.584439"
                                 y3="-6.001064"
                                 z3="-2.393711"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.349287"
                                 y3="-7.575278"
                                 z3="-4.620369"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.966248"
                                 y3="-8.599925"
                                 z3="-2.5723"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.355855"
                                 y3="-6.096368"
                                 z3="-2.562728"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.596598"
                                 y3="-4.228567"
                                 z3="-4.800704"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.160947"
                                 y3="-4.108875"
                                 z3="-1.558367"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.911188"
                                 y3="-3.445683"
                                 z3="-6.716113"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.241129"
                                 y3="-2.2056"
                                 z3="-5.823097"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.971284"
                                 y3="-0.811965"
                                 z3="-3.376662"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.569726"
                                 y3="-4.808486"
                                 z3="-6.73244"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.770881"
                                 y3="-3.380182"
                                 z3="-1.374346"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.580452"
                                 y3="-4.235659"
                                 z3="-3.289863"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.477084"
                                 y3="-6.317943"
                                 z3="-0.337269"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.883966"
                                 y3="-3.775278"
                                 z3="-5.316855"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.487548"
                                 y3="-4.227478"
                                 z3="-4.026947"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.722108"
                                 y3="-7.176076"
                                 z3="-3.580517"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.093468"
                                 y3="-2.421228"
                                 z3="-2.573211"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.52186"
                                 y3="-2.641208"
                                 z3="-3.762253"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.907611"
                                 y3="-3.282854"
                                 z3="-4.220884"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.399033"
                                 y3="-0.926058"
                                 z3="-1.501591"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.397385"
                                 y3="-1.350309"
                                 z3="-2.121221"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.882801"
                                 y3="-6.559953"
                                 z3="-1.053177"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.976064"
                                 y3="-3.146332"
                                 z3="-1.451428"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.415334"
                                 y3="0.400202"
                                 z3="-2.171867"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.287653"
                                 y3="-8.046526"
                                 z3="-0.299859"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.616411"
                                 y3="-3.703425"
                                 z3="-6.034349"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.556345"
                                 y3="-0.771568"
                                 z3="-4.622234"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.029752"
                                 y3="0.051355"
                                 z3="-4.60314"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.593921"
                                 y3="-7.400146"
                                 z3="-2.753623"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.282003"
                                 y3="-2.941548"
                                 z3="0.003972"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.810209"
                                 y3="-4.243829"
                                 z3="-7.272472"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.798824"
                                 y3="-5.304295"
                                 z3="0.021962"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.197209"
                                 y3="-2.663492"
                                 z3="-1.756259"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.10235"
                                 y3="-4.794001"
                                 z3="-0.567909"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.837295"
                                 y3="-3.835907"
                                 z3="0.01496"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.132015"
                                 y3="-4.976737"
                                 z3="-3.420654"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.258376"
                                 y3="-1.379942"
                                 z3="-4.265745"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.855804"
                                 y3="-7.333963"
                                 z3="-3.406045"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.428145"
                                 y3="-6.754164"
                                 z3="-5.281699"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2948,-2.8233,-4.1267;5.19,-4.5483,-2.1882;.9453,-2.0371,-2.6553;1.169,-5.2617,-1.99;2.1392,-5.1985,-4.4502;3.2428,-7.6212,-4.8609;.5844,-6.0011,-2.3937;.3493,-7.5753,-4.6204;1.9662,-8.5999,-2.5723;3.3559,-6.0964,-2.5627;4.5966,-4.2286,-4.8007;2.1609,-4.1089,-1.5584;2.9112,-3.4457,-6.7161;.2411,-2.2056,-5.8231;2.9713,-.812,-3.3767;.5697,-4.8085,-6.7324;7.7709,-3.3802,-1.3743;3.5805,-4.2357,-3.2899;6.4771,-6.3179,-.3373;.884,-3.7753,-5.3169;-.4875,-4.2275,-4.0269;1.7221,-7.1761,-3.5805;4.0935,-2.4212,-2.5732;6.5219,-2.6412,-3.7623;5.9076,-3.2829,-4.2209;6.399,-.9261,-1.5016;1.3974,-1.3503,-2.1212;4.8828,-6.56,-1.0532;1.9761,-3.1463,-1.4514;3.4153,.4002,-2.1719;4.2877,-8.0465,-.2999;3.6164,-3.7034,-6.0343;4.5563,-.7716,-4.6222;2.0298,.0514,-4.6031;5.5939,-7.4001,-2.7536;5.282,-2.9415,.004;2.8102,-4.2438,-7.2725;3.7988,-5.3043,.022;6.1972,-2.6635,-1.7563;3.1023,-4.794,-.5679;4.8373,-3.8359,.015;-.132,-4.9767,-3.4207;5.2584,-1.3799,-4.2657;4.8558,-7.334,-3.406;3.4281,-6.7542,-5.2817;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.82314033</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01175794</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">0.00255028</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">0.01175794</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255028</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05297447</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">0.00896092</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="2.29488"
                                 y3="-2.819465"
                                 z3="-4.127033"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.184523"
                                 y3="-4.544923"
                                 z3="-2.184862"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.948958"
                                 y3="-2.036283"
                                 z3="-2.659421"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.159375"
                                 y3="-5.266531"
                                 z3="-1.986139"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.135143"
                                 y3="-5.198135"
                                 z3="-4.440985"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.235771"
                                 y3="-7.616101"
                                 z3="-4.866356"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.580327"
                                 y3="-6.013012"
                                 z3="-2.383829"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.346949"
                                 y3="-7.572924"
                                 z3="-4.621526"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.966108"
                                 y3="-8.610355"
                                 z3="-2.581281"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.357304"
                                 y3="-6.100942"
                                 z3="-2.563644"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.593694"
                                 y3="-4.232426"
                                 z3="-4.801822"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.164697"
                                 y3="-4.106545"
                                 z3="-1.553097"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.908605"
                                 y3="-3.443349"
                                 z3="-6.715493"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.235462"
                                 y3="-2.207727"
                                 z3="-5.818416"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.977529"
                                 y3="-0.811224"
                                 z3="-3.379898"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.570538"
                                 y3="-4.816894"
                                 z3="-6.725486"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.771981"
                                 y3="-3.374495"
                                 z3="-1.355078"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.579385"
                                 y3="-4.236608"
                                 z3="-3.288392"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.479224"
                                 y3="-6.322258"
                                 z3="-0.340367"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.88609"
                                 y3="-3.775336"
                                 z3="-5.315751"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.481449"
                                 y3="-4.228248"
                                 z3="-4.021435"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.719069"
                                 y3="-7.179542"
                                 z3="-3.579531"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.096829"
                                 y3="-2.420618"
                                 z3="-2.572953"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.533956"
                                 y3="-2.644907"
                                 z3="-3.760234"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.915399"
                                 y3="-3.280497"
                                 z3="-4.22154"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.400258"
                                 y3="-0.923511"
                                 z3="-1.517962"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.401852"
                                 y3="-1.352173"
                                 z3="-2.12256"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.886252"
                                 y3="-6.561795"
                                 z3="-1.059961"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.974281"
                                 y3="-3.14369"
                                 z3="-1.453481"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.418461"
                                 y3="0.403484"
                                 z3="-2.175546"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.28846"
                                 y3="-8.05249"
                                 z3="-0.316784"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.613915"
                                 y3="-3.703489"
                                 z3="-6.032946"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.568485"
                                 y3="-0.776722"
                                 z3="-4.615647"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.041739"
                                 y3="0.05269"
                                 z3="-4.610234"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.606711"
                                 y3="-7.3886"
                                 z3="-2.762601"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.27488"
                                 y3="-2.932246"
                                 z3="-0.000551"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.804017"
                                 y3="-4.241297"
                                 z3="-7.271835"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.795765"
                                 y3="-5.320877"
                                 z3="0.031611"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.199066"
                                 y3="-2.663418"
                                 z3="-1.752487"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.098649"
                                 y3="-4.807403"
                                 z3="-0.548728"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.78432"
                                 y3="-3.800413"
                                 z3="-0.01251"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.120739"
                                 y3="-4.968004"
                                 z3="-3.407534"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.258858"
                                 y3="-1.401797"
                                 z3="-4.264681"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.869274"
                                 y3="-7.323669"
                                 z3="-3.415224"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.425615"
                                 y3="-6.745768"
                                 z3="-5.278086"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2949,-2.8195,-4.127;5.1845,-4.5449,-2.1849;.949,-2.0363,-2.6594;1.1594,-5.2665,-1.9861;2.1351,-5.1981,-4.441;3.2358,-7.6161,-4.8664;.5803,-6.013,-2.3838;.3469,-7.5729,-4.6215;1.9661,-8.6104,-2.5813;3.3573,-6.1009,-2.5636;4.5937,-4.2324,-4.8018;2.1647,-4.1065,-1.5531;2.9086,-3.4433,-6.7155;.2355,-2.2077,-5.8184;2.9775,-.8112,-3.3799;.5705,-4.8169,-6.7255;7.772,-3.3745,-1.3551;3.5794,-4.2366,-3.2884;6.4792,-6.3223,-.3404;.8861,-3.7753,-5.3158;-.4814,-4.2282,-4.0214;1.7191,-7.1795,-3.5795;4.0968,-2.4206,-2.573;6.534,-2.6449,-3.7602;5.9154,-3.2805,-4.2215;6.4003,-.9235,-1.518;1.4019,-1.3522,-2.1226;4.8863,-6.5618,-1.06;1.9743,-3.1437,-1.4535;3.4185,.4035,-2.1755;4.2885,-8.0525,-.3168;3.6139,-3.7035,-6.0329;4.5685,-.7767,-4.6156;2.0417,.0527,-4.6102;5.6067,-7.3886,-2.7626;5.2749,-2.9322,-.0006;2.804,-4.2413,-7.2718;3.7958,-5.3209,.0316;6.1991,-2.6634,-1.7525;3.0986,-4.8074,-.5487;4.7843,-3.8004,-.0125;-.1207,-4.968,-3.4075;5.2589,-1.4018,-4.2647;4.8693,-7.3237,-3.4152;3.4256,-6.7458,-5.2781;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.82351262</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01047321</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">0.00208413</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">0.01047321</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208413</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03225064</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">0.01185987</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="2.292343"
                                 y3="-2.813822"
                                 z3="-4.134854"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.194304"
                                 y3="-4.540491"
                                 z3="-2.200656"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.950379"
                                 y3="-2.053204"
                                 z3="-2.664233"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.158068"
                                 y3="-5.267209"
                                 z3="-1.970562"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.128155"
                                 y3="-5.195867"
                                 z3="-4.425503"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.217005"
                                 y3="-7.610378"
                                 z3="-4.862175"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.577637"
                                 y3="-6.014607"
                                 z3="-2.368999"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.331896"
                                 y3="-7.577108"
                                 z3="-4.610416"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.957465"
                                 y3="-8.610105"
                                 z3="-2.576039"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.360154"
                                 y3="-6.098791"
                                 z3="-2.556487"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.584817"
                                 y3="-4.233655"
                                 z3="-4.808021"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.165263"
                                 y3="-4.105514"
                                 z3="-1.542374"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.917951"
                                 y3="-3.444375"
                                 z3="-6.717768"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.237429"
                                 y3="-2.208591"
                                 z3="-5.838209"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.972593"
                                 y3="-0.81124"
                                 z3="-3.380542"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.588533"
                                 y3="-4.828638"
                                 z3="-6.729291"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.789104"
                                 y3="-3.347371"
                                 z3="-1.356781"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.577613"
                                 y3="-4.234104"
                                 z3="-3.289659"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.490726"
                                 y3="-6.336478"
                                 z3="-0.369221"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.894159"
                                 y3="-3.771202"
                                 z3="-5.328286"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.477705"
                                 y3="-4.222021"
                                 z3="-4.038659"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.704938"
                                 y3="-7.179258"
                                 z3="-3.573329"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.086562"
                                 y3="-2.422629"
                                 z3="-2.567457"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.537023"
                                 y3="-2.641662"
                                 z3="-3.759942"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.931928"
                                 y3="-3.292027"
                                 z3="-4.214832"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.374389"
                                 y3="-0.923624"
                                 z3="-1.526883"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.391821"
                                 y3="-1.361563"
                                 z3="-2.127287"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.889418"
                                 y3="-6.561868"
                                 z3="-1.075884"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.971765"
                                 y3="-3.142596"
                                 z3="-1.448946"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.386211"
                                 y3="0.412934"
                                 z3="-2.173815"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.268249"
                                 y3="-8.035328"
                                 z3="-0.320224"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.619868"
                                 y3="-3.712407"
                                 z3="-6.031843"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.57555"
                                 y3="-0.759609"
                                 z3="-4.591937"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.040344"
                                 y3="0.042768"
                                 z3="-4.620792"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.604959"
                                 y3="-7.399074"
                                 z3="-2.774846"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.290064"
                                 y3="-2.957162"
                                 z3="0.002012"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.805822"
                                 y3="-4.240527"
                                 z3="-7.275519"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.826275"
                                 y3="-5.295406"
                                 z3="0.029116"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.197262"
                                 y3="-2.668636"
                                 z3="-1.739212"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.122024"
                                 y3="-4.78868"
                                 z3="-0.544584"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.789078"
                                 y3="-3.823467"
                                 z3="0.000075"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.123346"
                                 y3="-4.965447"
                                 z3="-3.426585"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.269987"
                                 y3="-1.382533"
                                 z3="-4.23947"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.860827"
                                 y3="-7.350781"
                                 z3="-3.420917"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.421561"
                                 y3="-6.737182"
                                 z3="-5.260477"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2923,-2.8138,-4.1349;5.1943,-4.5405,-2.2007;.9504,-2.0532,-2.6642;1.1581,-5.2672,-1.9706;2.1282,-5.1959,-4.4255;3.217,-7.6104,-4.8622;.5776,-6.0146,-2.369;.3319,-7.5771,-4.6104;1.9575,-8.6101,-2.576;3.3602,-6.0988,-2.5565;4.5848,-4.2337,-4.808;2.1653,-4.1055,-1.5424;2.918,-3.4444,-6.7178;.2374,-2.2086,-5.8382;2.9726,-.8112,-3.3805;.5885,-4.8286,-6.7293;7.7891,-3.3474,-1.3568;3.5776,-4.2341,-3.2897;6.4907,-6.3365,-.3692;.8942,-3.7712,-5.3283;-.4777,-4.222,-4.0387;1.7049,-7.1793,-3.5733;4.0866,-2.4226,-2.5675;6.537,-2.6417,-3.7599;5.9319,-3.292,-4.2148;6.3744,-.9236,-1.5269;1.3918,-1.3616,-2.1273;4.8894,-6.5619,-1.0759;1.9718,-3.1426,-1.4489;3.3862,.4129,-2.1738;4.2682,-8.0353,-.3202;3.6199,-3.7124,-6.0318;4.5755,-.7596,-4.5919;2.0403,.0428,-4.6208;5.605,-7.3991,-2.7748;5.2901,-2.9572,.002;2.8058,-4.2405,-7.2755;3.8263,-5.2954,.0291;6.1973,-2.6686,-1.7392;3.122,-4.7887,-.5446;4.7891,-3.8235,.0001;-.1233,-4.9654,-3.4266;5.27,-1.3825,-4.2395;4.8608,-7.3508,-3.4209;3.4216,-6.7372,-5.2605;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.82407977</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00911052</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">0.00174607</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">0.00911052</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00174607</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07929923</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">0.02303795</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="2.288508"
                                 y3="-2.807012"
                                 z3="-4.15271"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.216808"
                                 y3="-4.53191"
                                 z3="-2.227966"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.941145"
                                 y3="-2.076889"
                                 z3="-2.683028"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.157856"
                                 y3="-5.245898"
                                 z3="-1.970331"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.123684"
                                 y3="-5.197268"
                                 z3="-4.41032"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.195634"
                                 y3="-7.60645"
                                 z3="-4.848857"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.572213"
                                 y3="-5.998054"
                                 z3="-2.363806"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.313508"
                                 y3="-7.594051"
                                 z3="-4.588974"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.94856"
                                 y3="-8.59369"
                                 z3="-2.551377"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.370828"
                                 y3="-6.092184"
                                 z3="-2.543226"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.572817"
                                 y3="-4.228014"
                                 z3="-4.816641"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.152583"
                                 y3="-4.104536"
                                 z3="-1.538446"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.931269"
                                 y3="-3.454931"
                                 z3="-6.731965"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.25084"
                                 y3="-2.214343"
                                 z3="-5.892144"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.964717"
                                 y3="-0.814396"
                                 z3="-3.378627"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.611692"
                                 y3="-4.862347"
                                 z3="-6.724715"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.817877"
                                 y3="-3.301362"
                                 z3="-1.373114"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.575459"
                                 y3="-4.229178"
                                 z3="-3.292074"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.509803"
                                 y3="-6.353276"
                                 z3="-0.422812"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.906339"
                                 y3="-3.765631"
                                 z3="-5.350915"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.466886"
                                 y3="-4.19241"
                                 z3="-4.057936"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.685902"
                                 y3="-7.174414"
                                 z3="-3.562558"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.063424"
                                 y3="-2.430751"
                                 z3="-2.553041"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.52865"
                                 y3="-2.603471"
                                 z3="-3.756943"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.930133"
                                 y3="-3.254632"
                                 z3="-4.213636"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.317355"
                                 y3="-0.927879"
                                 z3="-1.517916"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.36903"
                                 y3="-1.381187"
                                 z3="-2.140056"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.893987"
                                 y3="-6.562479"
                                 z3="-1.102794"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.951698"
                                 y3="-3.141275"
                                 z3="-1.457974"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.334661"
                                 y3="0.416863"
                                 z3="-2.162573"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.241776"
                                 y3="-8.00267"
                                 z3="-0.314149"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.627679"
                                 y3="-3.72927"
                                 z3="-6.037835"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.593848"
                                 y3="-0.749314"
                                 z3="-4.541968"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.044798"
                                 y3="0.030566"
                                 z3="-4.633928"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.593898"
                                 y3="-7.424499"
                                 z3="-2.793498"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.328451"
                                 y3="-3.020389"
                                 z3="0.013891"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.807338"
                                 y3="-4.254181"
                                 z3="-7.283386"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.884064"
                                 y3="-5.248792"
                                 z3="0.027542"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.192212"
                                 y3="-2.679793"
                                 z3="-1.715771"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.1560"
                                 y3="-4.766543"
                                 z3="-0.532287"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.837054"
                                 y3="-3.902766"
                                 z3="0.039714"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.12134"
                                 y3="-4.925042"
                                 z3="-3.428918"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.281714"
                                 y3="-1.386849"
                                 z3="-4.194322"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.84142"
                                 y3="-7.395718"
                                 z3="-3.431178"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.411458"
                                 y3="-6.73222"
                                 z3="-5.238747"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2885,-2.807,-4.1527;5.2168,-4.5319,-2.228;.9411,-2.0769,-2.683;1.1579,-5.2459,-1.9703;2.1237,-5.1973,-4.4103;3.1956,-7.6064,-4.8489;.5722,-5.9981,-2.3638;.3135,-7.5941,-4.589;1.9486,-8.5937,-2.5514;3.3708,-6.0922,-2.5432;4.5728,-4.228,-4.8166;2.1526,-4.1045,-1.5384;2.9313,-3.4549,-6.732;.2508,-2.2143,-5.8921;2.9647,-.8144,-3.3786;.6117,-4.8623,-6.7247;7.8179,-3.3014,-1.3731;3.5755,-4.2292,-3.2921;6.5098,-6.3533,-.4228;.9063,-3.7656,-5.3509;-.4669,-4.1924,-4.0579;1.6859,-7.1744,-3.5626;4.0634,-2.4308,-2.553;6.5286,-2.6035,-3.7569;5.9301,-3.2546,-4.2136;6.3174,-.9279,-1.5179;1.369,-1.3812,-2.1401;4.894,-6.5625,-1.1028;1.9517,-3.1413,-1.458;3.3347,.4169,-2.1626;4.2418,-8.0027,-.3141;3.6277,-3.7293,-6.0378;4.5938,-.7493,-4.542;2.0448,.0306,-4.6339;5.5939,-7.4245,-2.7935;5.3285,-3.0204,.0139;2.8073,-4.2542,-7.2834;3.8841,-5.2488,.0275;6.1922,-2.6798,-1.7158;3.156,-4.7665,-.5323;4.8371,-3.9028,.0397;-.1213,-4.925,-3.4289;5.2817,-1.3868,-4.1943;4.8414,-7.3957,-3.4312;3.4115,-6.7322,-5.2387;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.82460951</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00786749</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">0.00205997</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">0.00786749</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00205997</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02234602</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">0.00515879</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="2.28833"
                                 y3="-2.807021"
                                 z3="-4.154521"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.216444"
                                 y3="-4.529763"
                                 z3="-2.224694"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.940567"
                                 y3="-2.073191"
                                 z3="-2.685696"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.16265"
                                 y3="-5.243883"
                                 z3="-1.971386"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.123021"
                                 y3="-5.198863"
                                 z3="-4.406528"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.195381"
                                 y3="-7.601938"
                                 z3="-4.850049"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.573854"
                                 y3="-5.996326"
                                 z3="-2.363305"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.313749"
                                 y3="-7.596112"
                                 z3="-4.587301"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.953664"
                                 y3="-8.593711"
                                 z3="-2.551685"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.376021"
                                 y3="-6.092822"
                                 z3="-2.543584"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.570882"
                                 y3="-4.22631"
                                 z3="-4.81657"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.15099"
                                 y3="-4.104446"
                                 z3="-1.541355"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.922836"
                                 y3="-3.454746"
                                 z3="-6.732464"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.244887"
                                 y3="-2.217822"
                                 z3="-5.894554"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.967593"
                                 y3="-0.813934"
                                 z3="-3.380187"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.607413"
                                 y3="-4.868508"
                                 z3="-6.715072"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.821864"
                                 y3="-3.298168"
                                 z3="-1.359852"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.576132"
                                 y3="-4.228706"
                                 z3="-3.290481"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.505558"
                                 y3="-6.352049"
                                 z3="-0.42127"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.904152"
                                 y3="-3.765123"
                                 z3="-5.346994"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.464822"
                                 y3="-4.188056"
                                 z3="-4.048779"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.685572"
                                 y3="-7.174136"
                                 z3="-3.560973"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.064708"
                                 y3="-2.430062"
                                 z3="-2.551554"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.536533"
                                 y3="-2.614448"
                                 z3="-3.752259"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.941075"
                                 y3="-3.269038"
                                 z3="-4.208498"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.318888"
                                 y3="-0.93012"
                                 z3="-1.522838"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.372547"
                                 y3="-1.382076"
                                 z3="-2.140225"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.892896"
                                 y3="-6.56564"
                                 z3="-1.107913"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.944529"
                                 y3="-3.14173"
                                 z3="-1.467865"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.335214"
                                 y3="0.417662"
                                 z3="-2.164243"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.244852"
                                 y3="-8.009279"
                                 z3="-0.321925"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.621271"
                                 y3="-3.725677"
                                 z3="-6.039074"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.595368"
                                 y3="-0.747221"
                                 z3="-4.54282"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.046653"
                                 y3="0.027613"
                                 z3="-4.636745"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.601008"
                                 y3="-7.422365"
                                 z3="-2.796106"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.330647"
                                 y3="-3.014439"
                                 z3="0.017935"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.800618"
                                 y3="-4.255287"
                                 z3="-7.282533"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.873291"
                                 y3="-5.258272"
                                 z3="0.027306"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.19537"
                                 y3="-2.684032"
                                 z3="-1.711275"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.158393"
                                 y3="-4.769844"
                                 z3="-0.538652"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.814708"
                                 y3="-3.885516"
                                 z3="0.03646"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.12347"
                                 y3="-4.927682"
                                 z3="-3.427024"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.291551"
                                 y3="-1.376382"
                                 z3="-4.195104"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.852338"
                                 y3="-7.394298"
                                 z3="-3.438543"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.40474"
                                 y3="-6.726769"
                                 z3="-5.241519"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)29-4(18,19,20,21)30-2(11,12,13)31-5(22,23,24,25)32-3(14,15,16,17)28-6(29,30,31,32,26)27;/h7-8,11,14-15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoO3OHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s23s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2883,-2.807,-4.1545;5.2164,-4.5298,-2.2247;.9406,-2.0732,-2.6857;1.1626,-5.2439,-1.9714;2.123,-5.1989,-4.4065;3.1954,-7.6019,-4.85;.5739,-5.9963,-2.3633;.3137,-7.5961,-4.5873;1.9537,-8.5937,-2.5517;3.376,-6.0928,-2.5436;4.5709,-4.2263,-4.8166;2.151,-4.1044,-1.5414;2.9228,-3.4547,-6.7325;.2449,-2.2178,-5.8946;2.9676,-.8139,-3.3802;.6074,-4.8685,-6.7151;7.8219,-3.2982,-1.3599;3.5761,-4.2287,-3.2905;6.5056,-6.352,-.4213;.9042,-3.7651,-5.347;-.4648,-4.1881,-4.0488;1.6856,-7.1741,-3.561;4.0647,-2.4301,-2.5516;6.5365,-2.6144,-3.7523;5.9411,-3.269,-4.2085;6.3189,-.9301,-1.5228;1.3725,-1.3821,-2.1402;4.8929,-6.5656,-1.1079;1.9445,-3.1417,-1.4679;3.3352,.4177,-2.1642;4.2449,-8.0093,-.3219;3.6213,-3.7257,-6.0391;4.5954,-.7472,-4.5428;2.0467,.0276,-4.6367;5.601,-7.4224,-2.7961;5.3306,-3.0144,.0179;2.8006,-4.2553,-7.2825;3.8733,-5.2583,.0273;6.1954,-2.684,-1.7113;3.1584,-4.7698,-.5387;4.8147,-3.8855,.0365;-.1235,-4.9277,-3.427;5.2916,-1.3764,-4.1951;4.8523,-7.3943,-3.4385;3.4047,-6.7268,-5.2415;/R:/0/N:28,20,39,22,15,18,35,38,19,31,21,14,16,24,36,17,26,6,7,8,9,27,33,30,34,12,11,2,10,5,1,23;13/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,12.1,13.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,29.3,30.3,31.3,32.3;</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">-11.82481979</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00595184</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">0.00181391</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">0.00595184</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181391</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02566141</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">0.00825450</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="2.287775"
                                 y3="-2.807959"
                                 z3="-4.161047"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.223951"
                                 y3="-4.52497"
                                 z3="-2.229817"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.938948"
                                 y3="-2.057626"
                                 z3="-2.699377"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.155215"
                                 y3="-5.238498"
                                 z3="-1.973295"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.124321"
                                 y3="-5.202168"
                                 z3="-4.407941"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.206025"
                                 y3="-7.601396"
                                 z3="-4.8381"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.56843"
                                 y3="-5.998644"
                                 z3="-2.364822"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.321453"
                                 y3="-7.612266"
                                 z3="-4.585944"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.96729"
                                 y3="-8.581512"
                                 z3="-2.539363"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.384436"
                                 y3="-6.084396"
                                 z3="-2.54058"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.567861"
                                 y3="-4.21917"
                                 z3="-4.820778"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.142846"
                                 y3="-4.110444"
                                 z3="-1.552532"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.906382"
                                 y3="-3.453591"
                                 z3="-6.734213"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.233483"
                                 y3="-2.220427"
                                 z3="-5.896589"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.976899"
                                 y3="-0.811777"
                                 z3="-3.382406"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.597985"
                                 y3="-4.87614"
                                 z3="-6.701589"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.832127"
                                 y3="-3.286683"
                                 z3="-1.35112"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.578374"
                                 y3="-4.225544"
                                 z3="-3.292821"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.501698"
                                 y3="-6.336355"
                                 z3="-0.427779"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.898271"
                                 y3="-3.762931"
                                 z3="-5.342098"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.466842"
                                 y3="-4.181297"
                                 z3="-4.035617"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.686034"
                                 y3="-7.171433"
                                 z3="-3.557909"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.058751"
                                 y3="-2.431602"
                                 z3="-2.547901"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.538215"
                                 y3="-2.610925"
                                 z3="-3.746407"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.954032"
                                 y3="-3.273709"
                                 z3="-4.204996"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.306038"
                                 y3="-0.936097"
                                 z3="-1.51309"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.380539"
                                 y3="-1.378847"
                                 z3="-2.146334"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.891111"
                                 y3="-6.565355"
                                 z3="-1.116267"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.927462"
                                 y3="-3.148791"
                                 z3="-1.490212"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.342157"
                                 y3="0.418511"
                                 z3="-2.166238"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.260302"
                                 y3="-8.012104"
                                 z3="-0.321327"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.608399"
                                 y3="-3.718413"
                                 z3="-6.043426"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.61264"
                                 y3="-0.7518"
                                 z3="-4.534489"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.057755"
                                 y3="0.021925"
                                 z3="-4.645296"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.597386"
                                 y3="-7.426022"
                                 z3="-2.800935"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.33623"
                                 y3="-3.028158"
                                 z3="0.024177"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.789416"
                                 y3="-4.25626"
                                 z3="-7.282408"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.867234"
                                 y3="-5.260294"
                                 z3="0.03064"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.199685"
                                 y3="-2.692317"
                                 z3="-1.705634"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.150354"
                                 y3="-4.781312"
                                 z3="-0.532703"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.80112"
                                 y3="-3.891733"
                                 z3="0.025357"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.12765"
                                 y3="-4.931042"
                                 z3="-3.4267"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.317212"
                                 y3="-1.368628"
                                 z3="-4.178991"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.85333"
                                 y3="-7.394116"
                                 z3="-3.449289"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.395789"
                                 y3="-6.728218"
                                 z3="-5.244108"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27)29-4(18,19,20,21)31(6)3(15,16,17)32(6)5(22,23,24,25)30(6)2(11,12,13)14;/h7-8,11-12,15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2878,-2.808,-4.161;5.224,-4.525,-2.2298;.9389,-2.0576,-2.6994;1.1552,-5.2385,-1.9733;2.1243,-5.2022,-4.4079;3.206,-7.6014,-4.8381;.5684,-5.9986,-2.3648;.3215,-7.6123,-4.5859;1.9673,-8.5815,-2.5394;3.3844,-6.0844,-2.5406;4.5679,-4.2192,-4.8208;2.1428,-4.1104,-1.5525;2.9064,-3.4536,-6.7342;.2335,-2.2204,-5.8966;2.9769,-.8118,-3.3824;.598,-4.8761,-6.7016;7.8321,-3.2867,-1.3511;3.5784,-4.2255,-3.2928;6.5017,-6.3364,-.4278;.8983,-3.7629,-5.3421;-.4668,-4.1813,-4.0356;1.686,-7.1714,-3.5579;4.0588,-2.4316,-2.5479;6.5382,-2.6109,-3.7464;5.954,-3.2737,-4.205;6.306,-.9361,-1.5131;1.3805,-1.3788,-2.1463;4.8911,-6.5654,-1.1163;1.9275,-3.1488,-1.4902;3.3422,.4185,-2.1662;4.2603,-8.0121,-.3213;3.6084,-3.7184,-6.0434;4.6126,-.7518,-4.5345;2.0578,.0219,-4.6453;5.5974,-7.426,-2.8009;5.3362,-3.0282,.0242;2.7894,-4.2563,-7.2824;3.8672,-5.2603,.0306;6.1997,-2.6923,-1.7056;3.1504,-4.7813,-.5327;4.8011,-3.8917,.0254;-.1277,-4.931,-3.4267;5.3172,-1.3686,-4.179;4.8533,-7.3941,-3.4493;3.3958,-6.7282,-5.2441;/R:/0/N:39,28,20,15,22,18,24,36,17,26,35,38,19,31,21,14,16,27,33,30,34,6,7,8,9,12,11,2,23,10,1,5;13/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,13.1,14.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.82521737</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00609487</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">0.00156185</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">0.00609487</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156185</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03860018</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">0.01300907</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="2.289145"
                                 y3="-2.81003"
                                 z3="-4.172614"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.239111"
                                 y3="-4.517604"
                                 z3="-2.236422"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.924212"
                                 y3="-2.028729"
                                 z3="-2.722576"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.16755"
                                 y3="-5.21849"
                                 z3="-1.982229"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.125654"
                                 y3="-5.206731"
                                 z3="-4.404115"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.220641"
                                 y3="-7.598802"
                                 z3="-4.821148"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.574805"
                                 y3="-5.988703"
                                 z3="-2.364092"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.330159"
                                 y3="-7.636715"
                                 z3="-4.574224"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.99127"
                                 y3="-8.55858"
                                 z3="-2.517843"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.403306"
                                 y3="-6.070786"
                                 z3="-2.531252"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.562038"
                                 y3="-4.20975"
                                 z3="-4.822586"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.123199"
                                 y3="-4.114452"
                                 z3="-1.573155"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.888754"
                                 y3="-3.459919"
                                 z3="-6.737674"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.229626"
                                 y3="-2.221146"
                                 z3="-5.915236"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.988419"
                                 y3="-0.810161"
                                 z3="-3.382292"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.590481"
                                 y3="-4.889163"
                                 z3="-6.681022"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.84659"
                                 y3="-3.278187"
                                 z3="-1.341561"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.580853"
                                 y3="-4.219734"
                                 z3="-3.292634"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.499691"
                                 y3="-6.311382"
                                 z3="-0.445251"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.892914"
                                 y3="-3.75554"
                                 z3="-5.339156"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.470217"
                                 y3="-4.155091"
                                 z3="-4.021712"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.686662"
                                 y3="-7.163724"
                                 z3="-3.550304"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.046314"
                                 y3="-2.436955"
                                 z3="-2.538391"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.53762"
                                 y3="-2.600018"
                                 z3="-3.730912"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.95734"
                                 y3="-3.260131"
                                 z3="-4.194323"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.283053"
                                 y3="-0.950437"
                                 z3="-1.490637"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.383146"
                                 y3="-1.375405"
                                 z3="-2.153513"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.89186"
                                 y3="-6.56871"
                                 z3="-1.13361"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.893794"
                                 y3="-3.154189"
                                 z3="-1.528812"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.349097"
                                 y3="0.421347"
                                 z3="-2.168119"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.284066"
                                 y3="-8.016553"
                                 z3="-0.323426"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.594995"
                                 y3="-3.714992"
                                 z3="-6.049417"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.623684"
                                 y3="-0.758705"
                                 z3="-4.530617"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.062713"
                                 y3="0.009363"
                                 z3="-4.649417"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.592667"
                                 y3="-7.437736"
                                 z3="-2.813585"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.347043"
                                 y3="-3.058219"
                                 z3="0.043527"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.778569"
                                 y3="-4.266554"
                                 z3="-7.281352"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.863476"
                                 y3="-5.262646"
                                 z3="0.033337"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.204245"
                                 y3="-2.709636"
                                 z3="-1.6883"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.146985"
                                 y3="-4.799774"
                                 z3="-0.529985"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.794754"
                                 y3="-3.916154"
                                 z3="0.033699"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.138632"
                                 y3="-4.918158"
                                 z3="-3.427452"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.332595"
                                 y3="-1.378915"
                                 z3="-4.184494"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.85454"
                                 y3="-7.404895"
                                 z3="-3.470325"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.381678"
                                 y3="-6.729041"
                                 z3="-5.247091"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27)29-4(18,19,20,21)31(6)3(15,16,17)32(6)5(22,23,24,25)30(6)2(11,12,13)14;/h7-8,11-12,15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2891,-2.81,-4.1726;5.2391,-4.5176,-2.2364;.9242,-2.0287,-2.7226;1.1676,-5.2185,-1.9822;2.1257,-5.2067,-4.4041;3.2206,-7.5988,-4.8211;.5748,-5.9887,-2.3641;.3302,-7.6367,-4.5742;1.9913,-8.5586,-2.5178;3.4033,-6.0708,-2.5313;4.562,-4.2097,-4.8226;2.1232,-4.1145,-1.5732;2.8888,-3.4599,-6.7377;.2296,-2.2211,-5.9152;2.9884,-.8102,-3.3823;.5905,-4.8892,-6.681;7.8466,-3.2782,-1.3416;3.5809,-4.2197,-3.2926;6.4997,-6.3114,-.4453;.8929,-3.7555,-5.3392;-.4702,-4.1551,-4.0217;1.6867,-7.1637,-3.5503;4.0463,-2.437,-2.5384;6.5376,-2.6,-3.7309;5.9573,-3.2601,-4.1943;6.2831,-.9504,-1.4906;1.3831,-1.3754,-2.1535;4.8919,-6.5687,-1.1336;1.8938,-3.1542,-1.5288;3.3491,.4213,-2.1681;4.2841,-8.0166,-.3234;3.595,-3.715,-6.0494;4.6237,-.7587,-4.5306;2.0627,.0094,-4.6494;5.5927,-7.4377,-2.8136;5.347,-3.0582,.0435;2.7786,-4.2666,-7.2814;3.8635,-5.2626,.0333;6.2042,-2.7096,-1.6883;3.147,-4.7998,-.53;4.7948,-3.9162,.0337;-.1386,-4.9182,-3.4275;5.3326,-1.3789,-4.1845;4.8545,-7.4049,-3.4703;3.3817,-6.729,-5.2471;/R:/0/N:39,28,20,15,22,18,24,36,17,26,35,38,19,31,21,14,16,27,33,30,34,6,7,8,9,12,11,2,23,10,1,5;13/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,13.1,14.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.82554503</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00734736</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">0.00160556</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">0.00734736</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160556</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01927818</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">0.00726080</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="2.288465"
                                 y3="-2.811334"
                                 z3="-4.178001"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.247291"
                                 y3="-4.513327"
                                 z3="-2.240654"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.913766"
                                 y3="-2.018574"
                                 z3="-2.733979"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.155616"
                                 y3="-5.208953"
                                 z3="-1.994497"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.12765"
                                 y3="-5.209452"
                                 z3="-4.40277"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.234843"
                                 y3="-7.594512"
                                 z3="-4.810893"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.568859"
                                 y3="-5.990086"
                                 z3="-2.375057"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.339172"
                                 y3="-7.650339"
                                 z3="-4.580117"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.000499"
                                 y3="-8.549979"
                                 z3="-2.514134"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.409201"
                                 y3="-6.062472"
                                 z3="-2.52549"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.559486"
                                 y3="-4.206318"
                                 z3="-4.822885"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.112961"
                                 y3="-4.110277"
                                 z3="-1.583815"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.880426"
                                 y3="-3.46263"
                                 z3="-6.737788"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.221546"
                                 y3="-2.226384"
                                 z3="-5.924809"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.989147"
                                 y3="-0.808465"
                                 z3="-3.379168"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.588174"
                                 y3="-4.896388"
                                 z3="-6.67153"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.858782"
                                 y3="-3.272414"
                                 z3="-1.345665"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.582259"
                                 y3="-4.216101"
                                 z3="-3.292325"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.497736"
                                 y3="-6.298272"
                                 z3="-0.454536"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.89053"
                                 y3="-3.753478"
                                 z3="-5.337218"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.467656"
                                 y3="-4.146315"
                                 z3="-4.012341"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.686347"
                                 y3="-7.160699"
                                 z3="-3.552001"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.038008"
                                 y3="-2.437744"
                                 z3="-2.531846"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.535313"
                                 y3="-2.600567"
                                 z3="-3.730696"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.961851"
                                 y3="-3.26693"
                                 z3="-4.191981"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.27587"
                                 y3="-0.956891"
                                 z3="-1.494977"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.377496"
                                 y3="-1.373578"
                                 z3="-2.159327"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.890648"
                                 y3="-6.569792"
                                 z3="-1.139988"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.881211"
                                 y3="-3.150243"
                                 z3="-1.544971"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.346351"
                                 y3="0.426721"
                                 z3="-2.167534"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.292107"
                                 y3="-8.015882"
                                 z3="-0.320076"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.589155"
                                 y3="-3.71104"
                                 z3="-6.051024"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.626753"
                                 y3="-0.763587"
                                 z3="-4.519836"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.064802"
                                 y3="0.0087"
                                 z3="-4.648999"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.583831"
                                 y3="-7.447235"
                                 z3="-2.81722"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.361777"
                                 y3="-3.06737"
                                 z3="0.050803"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.776721"
                                 y3="-4.269921"
                                 z3="-7.281738"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.858843"
                                 y3="-5.262706"
                                 z3="0.033128"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.210642"
                                 y3="-2.717754"
                                 z3="-1.685858"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.143993"
                                 y3="-4.805242"
                                 z3="-0.531098"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.814032"
                                 y3="-3.928492"
                                 z3="0.048617"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.131743"
                                 y3="-4.90568"
                                 z3="-3.416015"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.335393"
                                 y3="-1.381102"
                                 z3="-4.165791"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.844441"
                                 y3="-7.421549"
                                 z3="-3.473867"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.387873"
                                 y3="-6.725878"
                                 z3="-5.24235"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27)29-4(18,19,20,21)31(6)3(15,16,17)32(6)5(22,23,24,25)30(6)2(11,12,13)14;/h7-8,11-12,15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2885,-2.8113,-4.178;5.2473,-4.5133,-2.2407;.9138,-2.0186,-2.734;1.1556,-5.209,-1.9945;2.1277,-5.2095,-4.4028;3.2348,-7.5945,-4.8109;.5689,-5.9901,-2.3751;.3392,-7.6503,-4.5801;2.0005,-8.55,-2.5141;3.4092,-6.0625,-2.5255;4.5595,-4.2063,-4.8229;2.113,-4.1103,-1.5838;2.8804,-3.4626,-6.7378;.2215,-2.2264,-5.9248;2.9891,-.8085,-3.3792;.5882,-4.8964,-6.6715;7.8588,-3.2724,-1.3457;3.5823,-4.2161,-3.2923;6.4977,-6.2983,-.4545;.8905,-3.7535,-5.3372;-.4677,-4.1463,-4.0123;1.6863,-7.1607,-3.552;4.038,-2.4377,-2.5318;6.5353,-2.6006,-3.7307;5.9619,-3.2669,-4.192;6.2759,-.9569,-1.495;1.3775,-1.3736,-2.1593;4.8906,-6.5698,-1.14;1.8812,-3.1502,-1.545;3.3464,.4267,-2.1675;4.2921,-8.0159,-.3201;3.5892,-3.711,-6.051;4.6268,-.7636,-4.5198;2.0648,.0087,-4.649;5.5838,-7.4472,-2.8172;5.3618,-3.0674,.0508;2.7767,-4.2699,-7.2817;3.8588,-5.2627,.0331;6.2106,-2.7178,-1.6859;3.144,-4.8052,-.5311;4.814,-3.9285,.0486;-.1317,-4.9057,-3.416;5.3354,-1.3811,-4.1658;4.8444,-7.4215,-3.4739;3.3879,-6.7259,-5.2424;/R:/0/N:39,28,20,15,22,18,24,36,17,26,35,38,19,31,21,14,16,27,33,30,34,6,7,8,9,12,11,2,23,10,1,5;13/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,13.1,14.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,30.3,31.3,32.3;</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">-11.82582606</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00607803</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">0.00158594</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">0.00607803</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00158594</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01690470</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">0.00534560</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="2.290021"
                                 y3="-2.810937"
                                 z3="-4.17999"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.250224"
                                 y3="-4.510696"
                                 z3="-2.242826"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.908729"
                                 y3="-2.00988"
                                 z3="-2.733581"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.159682"
                                 y3="-5.20525"
                                 z3="-1.994772"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.125049"
                                 y3="-5.209611"
                                 z3="-4.39659"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.23872"
                                 y3="-7.592034"
                                 z3="-4.803932"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.572356"
                                 y3="-5.990222"
                                 z3="-2.371751"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.33921"
                                 y3="-7.652112"
                                 z3="-4.586751"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.997631"
                                 y3="-8.547367"
                                 z3="-2.515675"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.407865"
                                 y3="-6.057494"
                                 z3="-2.518825"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.557721"
                                 y3="-4.213985"
                                 z3="-4.821156"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.105111"
                                 y3="-4.1064"
                                 z3="-1.588049"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.884064"
                                 y3="-3.468244"
                                 z3="-6.733149"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.215462"
                                 y3="-2.229109"
                                 z3="-5.930349"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.989531"
                                 y3="-0.804712"
                                 z3="-3.375952"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.595636"
                                 y3="-4.893808"
                                 z3="-6.674709"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.86176"
                                 y3="-3.271065"
                                 z3="-1.342351"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.580657"
                                 y3="-4.214298"
                                 z3="-3.290956"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.50718"
                                 y3="-6.295696"
                                 z3="-0.471441"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.892988"
                                 y3="-3.750648"
                                 z3="-5.339226"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.472712"
                                 y3="-4.146791"
                                 z3="-4.019933"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.680119"
                                 y3="-7.157709"
                                 z3="-3.553159"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.031658"
                                 y3="-2.435975"
                                 z3="-2.530461"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.535376"
                                 y3="-2.599648"
                                 z3="-3.729931"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.965509"
                                 y3="-3.269427"
                                 z3="-4.189768"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.273787"
                                 y3="-0.960718"
                                 z3="-1.501089"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.373138"
                                 y3="-1.365673"
                                 z3="-2.158678"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.895727"
                                 y3="-6.57199"
                                 z3="-1.145059"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.873566"
                                 y3="-3.146491"
                                 z3="-1.546005"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.349285"
                                 y3="0.437533"
                                 z3="-2.171585"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.306207"
                                 y3="-8.018132"
                                 z3="-0.318685"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.59311"
                                 y3="-3.717906"
                                 z3="-6.047779"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.62377"
                                 y3="-0.767566"
                                 z3="-4.518033"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.060629"
                                 y3="0.010053"
                                 z3="-4.644349"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.576345"
                                 y3="-7.451845"
                                 z3="-2.827393"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.352715"
                                 y3="-3.069803"
                                 z3="0.050079"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.78255"
                                 y3="-4.272402"
                                 z3="-7.281974"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.869972"
                                 y3="-5.267228"
                                 z3="0.036974"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.212716"
                                 y3="-2.721577"
                                 z3="-1.683939"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.150448"
                                 y3="-4.810079"
                                 z3="-0.520559"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.811951"
                                 y3="-3.930739"
                                 z3="0.048233"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.133159"
                                 y3="-4.89945"
                                 z3="-3.418619"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.324832"
                                 y3="-1.392288"
                                 z3="-4.160866"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.831623"
                                 y3="-7.429203"
                                 z3="-3.479251"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.401705"
                                 y3="-6.721911"
                                 z3="-5.228458"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27)29-4(18,19,20,21)31(6)3(15,16,17)32(6)5(22,23,24,25)30(6)2(11,12,13)14;/h7-8,11-12,15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.29,-2.8109,-4.18;5.2502,-4.5107,-2.2428;.9087,-2.0099,-2.7336;1.1597,-5.2053,-1.9948;2.125,-5.2096,-4.3966;3.2387,-7.592,-4.8039;.5724,-5.9902,-2.3718;.3392,-7.6521,-4.5868;1.9976,-8.5474,-2.5157;3.4079,-6.0575,-2.5188;4.5577,-4.214,-4.8212;2.1051,-4.1064,-1.588;2.8841,-3.4682,-6.7331;.2155,-2.2291,-5.9303;2.9895,-.8047,-3.376;.5956,-4.8938,-6.6747;7.8618,-3.2711,-1.3424;3.5807,-4.2143,-3.291;6.5072,-6.2957,-.4714;.893,-3.7506,-5.3392;-.4727,-4.1468,-4.0199;1.6801,-7.1577,-3.5532;4.0317,-2.436,-2.5305;6.5354,-2.5996,-3.7299;5.9655,-3.2694,-4.1898;6.2738,-.9607,-1.5011;1.3731,-1.3657,-2.1587;4.8957,-6.572,-1.1451;1.8736,-3.1465,-1.546;3.3493,.4375,-2.1716;4.3062,-8.0181,-.3187;3.5931,-3.7179,-6.0478;4.6238,-.7676,-4.518;2.0606,.0101,-4.6443;5.5763,-7.4518,-2.8274;5.3527,-3.0698,.0501;2.7826,-4.2724,-7.282;3.87,-5.2672,.037;6.2127,-2.7216,-1.6839;3.1504,-4.8101,-.5206;4.812,-3.9307,.0482;-.1332,-4.8994,-3.4186;5.3248,-1.3923,-4.1609;4.8316,-7.4292,-3.4793;3.4017,-6.7219,-5.2285;/R:/0/N:39,28,20,15,22,18,24,36,17,26,35,38,19,31,21,14,16,27,33,30,34,6,7,8,9,12,11,2,23,10,1,5;13/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,13.1,14.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,30.3,31.3,32.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.82608989</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00444153</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">0.00117677</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">0.00444153</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117677</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02247216</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">0.00767960</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="2.293103"
                                 y3="-2.811824"
                                 z3="-4.178943"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.252225"
                                 y3="-4.508864"
                                 z3="-2.240643"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.903448"
                                 y3="-2.009938"
                                 z3="-2.723994"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.153176"
                                 y3="-5.199369"
                                 z3="-1.992949"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.125173"
                                 y3="-5.21073"
                                 z3="-4.391809"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.241506"
                                 y3="-7.592019"
                                 z3="-4.79776"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.571322"
                                 y3="-5.99201"
                                 z3="-2.367736"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.339835"
                                 y3="-7.647565"
                                 z3="-4.603239"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.986143"
                                 y3="-8.545658"
                                 z3="-2.522199"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.402295"
                                 y3="-6.05389"
                                 z3="-2.510722"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.559985"
                                 y3="-4.226832"
                                 z3="-4.817459"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.100972"
                                 y3="-4.107523"
                                 z3="-1.588957"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.896125"
                                 y3="-3.46629"
                                 z3="-6.727362"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.21376"
                                 y3="-2.23066"
                                 z3="-5.932491"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.986082"
                                 y3="-0.800738"
                                 z3="-3.363771"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.610253"
                                 y3="-4.889275"
                                 z3="-6.682196"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.872862"
                                 y3="-3.270404"
                                 z3="-1.348434"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.580214"
                                 y3="-4.213686"
                                 z3="-3.287645"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.509616"
                                 y3="-6.292274"
                                 z3="-0.475871"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.90147"
                                 y3="-3.748222"
                                 z3="-5.343291"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.476967"
                                 y3="-4.153726"
                                 z3="-4.037549"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.670502"
                                 y3="-7.152537"
                                 z3="-3.557674"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.028168"
                                 y3="-2.43301"
                                 z3="-2.527442"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.533926"
                                 y3="-2.602208"
                                 z3="-3.74086"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.963853"
                                 y3="-3.275189"
                                 z3="-4.196903"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.285051"
                                 y3="-0.964108"
                                 z3="-1.521317"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.368338"
                                 y3="-1.36742"
                                 z3="-2.147756"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.896061"
                                 y3="-6.574651"
                                 z3="-1.140993"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.867779"
                                 y3="-3.148435"
                                 z3="-1.536921"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.352752"
                                 y3="0.447428"
                                 z3="-2.16712"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.314135"
                                 y3="-8.020747"
                                 z3="-0.308365"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.604309"
                                 y3="-3.723296"
                                 z3="-6.04298"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.609552"
                                 y3="-0.762979"
                                 z3="-4.519051"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.044936"
                                 y3="0.011352"
                                 z3="-4.625129"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.567261"
                                 y3="-7.457944"
                                 z3="-2.826185"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.357302"
                                 y3="-3.058485"
                                 z3="0.044071"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.795007"
                                 y3="-4.263784"
                                 z3="-7.285688"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.866416"
                                 y3="-5.274009"
                                 z3="0.037736"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.223709"
                                 y3="-2.724757"
                                 z3="-1.693847"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.148627"
                                 y3="-4.814733"
                                 z3="-0.519339"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.827116"
                                 y3="-3.920055"
                                 z3="0.047917"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.138991"
                                 y3="-4.901967"
                                 z3="-3.431137"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.30236"
                                 y3="-1.401258"
                                 z3="-4.171499"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.818659"
                                 y3="-7.435762"
                                 z3="-3.474705"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.421042"
                                 y3="-6.720485"
                                 z3="-5.21211"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27)29-4(18,19,20,21)31(6)3(15,16,17)32(6)5(22,23,24,25)30(6)2(11,12,13)14;/h7-8,11-12,15,18-19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1O3O1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9s10;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2931,-2.8118,-4.1789;5.2522,-4.5089,-2.2406;.9034,-2.0099,-2.724;1.1532,-5.1994,-1.9929;2.1252,-5.2107,-4.3918;3.2415,-7.592,-4.7978;.5713,-5.992,-2.3677;.3398,-7.6476,-4.6032;1.9861,-8.5457,-2.5222;3.4023,-6.0539,-2.5107;4.56,-4.2268,-4.8175;2.101,-4.1075,-1.589;2.8961,-3.4663,-6.7274;.2138,-2.2307,-5.9325;2.9861,-.8007,-3.3638;.6103,-4.8893,-6.6822;7.8729,-3.2704,-1.3484;3.5802,-4.2137,-3.2876;6.5096,-6.2923,-.4759;.9015,-3.7482,-5.3433;-.477,-4.1537,-4.0375;1.6705,-7.1525,-3.5577;4.0282,-2.433,-2.5274;6.5339,-2.6022,-3.7409;5.9639,-3.2752,-4.1969;6.2851,-.9641,-1.5213;1.3683,-1.3674,-2.1478;4.8961,-6.5747,-1.141;1.8678,-3.1484,-1.5369;3.3528,.4474,-2.1671;4.3141,-8.0207,-.3084;3.6043,-3.7233,-6.043;4.6096,-.763,-4.5191;2.0449,.0114,-4.6251;5.5673,-7.4579,-2.8262;5.3573,-3.0585,.0441;2.795,-4.2638,-7.2857;3.8664,-5.274,.0377;6.2237,-2.7248,-1.6938;3.1486,-4.8147,-.5193;4.8271,-3.9201,.0479;-.139,-4.902,-3.4311;5.3024,-1.4013,-4.1715;4.8187,-7.4358,-3.4747;3.421,-6.7205,-5.2121;/R:/0/N:39,28,20,15,22,18,24,36,17,26,35,38,19,31,21,14,16,27,33,30,34,6,7,8,9,12,11,2,23,10,1,5;13/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25);/CRV:6.7,9.1,10.1,13.1,14.1,16.1,17.1,20.1,21.1,24.1,25.1,27.1,30.3,31.3,32.3;</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">-11.82629955</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00389318</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">0.00120879</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">0.00389318</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120879</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01139386</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">0.00437788</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="2.293458"
                                 y3="-2.812672"
                                 z3="-4.182707"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.254207"
                                 y3="-4.506366"
                                 z3="-2.24054"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.900259"
                                 y3="-2.009462"
                                 z3="-2.723796"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.156119"
                                 y3="-5.198262"
                                 z3="-1.992038"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.121808"
                                 y3="-5.213367"
                                 z3="-4.385969"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.242826"
                                 y3="-7.586942"
                                 z3="-4.793382"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.572634"
                                 y3="-5.993188"
                                 z3="-2.364788"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.338619"
                                 y3="-7.648938"
                                 z3="-4.611991"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.981569"
                                 y3="-8.545641"
                                 z3="-2.52708"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.402087"
                                 y3="-6.052326"
                                 z3="-2.504571"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.556621"
                                 y3="-4.23608"
                                 z3="-4.816412"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.094524"
                                 y3="-4.107828"
                                 z3="-1.590018"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.900204"
                                 y3="-3.464392"
                                 z3="-6.724867"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.210591"
                                 y3="-2.233084"
                                 z3="-5.938547"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.984805"
                                 y3="-0.798515"
                                 z3="-3.358023"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.619289"
                                 y3="-4.892917"
                                 z3="-6.682781"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.879646"
                                 y3="-3.266923"
                                 z3="-1.3483"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.577408"
                                 y3="-4.214156"
                                 z3="-3.285046"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.515101"
                                 y3="-6.290462"
                                 z3="-0.485328"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.905694"
                                 y3="-3.746397"
                                 z3="-5.347258"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.477398"
                                 y3="-4.153627"
                                 z3="-4.044764"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.662469"
                                 y3="-7.150491"
                                 z3="-3.560023"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.022056"
                                 y3="-2.432665"
                                 z3="-2.526401"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.530932"
                                 y3="-2.603519"
                                 z3="-3.746173"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.965605"
                                 y3="-3.282653"
                                 z3="-4.199299"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.286849"
                                 y3="-0.967878"
                                 z3="-1.529402"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.366245"
                                 y3="-1.369557"
                                 z3="-2.14562"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.898082"
                                 y3="-6.576742"
                                 z3="-1.14025"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.857283"
                                 y3="-3.149825"
                                 z3="-1.536624"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.351453"
                                 y3="0.45185"
                                 z3="-2.163897"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.321345"
                                 y3="-8.019994"
                                 z3="-0.299103"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.608374"
                                 y3="-3.726399"
                                 z3="-6.041076"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.607156"
                                 y3="-0.759477"
                                 z3="-4.514088"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.039661"
                                 y3="0.010851"
                                 z3="-4.618246"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.559741"
                                 y3="-7.463596"
                                 z3="-2.826562"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.35937"
                                 y3="-3.056442"
                                 z3="0.040253"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.799596"
                                 y3="-4.257418"
                                 z3="-7.289616"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.871732"
                                 y3="-5.273647"
                                 z3="0.03831"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.229045"
                                 y3="-2.72896"
                                 z3="-1.697832"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.155911"
                                 y3="-4.813537"
                                 z3="-0.51842"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.830341"
                                 y3="-3.917726"
                                 z3="0.044683"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.140338"
                                 y3="-4.897077"
                                 z3="-3.435183"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.301217"
                                 y3="-1.396146"
                                 z3="-4.166505"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.807265"
                                 y3="-7.443826"
                                 z3="-3.471315"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.42901"
                                 y3="-6.714115"
                                 z3="-5.20172"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14)30-5(22,23,24,25)32(6)4(19,20,21)31(6)3(15,16,17)18;/h7-8,11-12,15-16,19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2935,-2.8127,-4.1827;5.2542,-4.5064,-2.2405;.9003,-2.0095,-2.7238;1.1561,-5.1983,-1.992;2.1218,-5.2134,-4.386;3.2428,-7.5869,-4.7934;.5726,-5.9932,-2.3648;.3386,-7.6489,-4.612;1.9816,-8.5456,-2.5271;3.4021,-6.0523,-2.5046;4.5566,-4.2361,-4.8164;2.0945,-4.1078,-1.59;2.9002,-3.4644,-6.7249;.2106,-2.2331,-5.9385;2.9848,-.7985,-3.358;.6193,-4.8929,-6.6828;7.8796,-3.2669,-1.3483;3.5774,-4.2142,-3.285;6.5151,-6.2905,-.4853;.9057,-3.7464,-5.3473;-.4774,-4.1536,-4.0448;1.6625,-7.1505,-3.56;4.0221,-2.4327,-2.5264;6.5309,-2.6035,-3.7462;5.9656,-3.2827,-4.1993;6.2868,-.9679,-1.5294;1.3662,-1.3696,-2.1456;4.8981,-6.5767,-1.1402;1.8573,-3.1498,-1.5366;3.3515,.4518,-2.1639;4.3213,-8.02,-.2991;3.6084,-3.7264,-6.0411;4.6072,-.7595,-4.5141;2.0397,.0109,-4.6182;5.5597,-7.4636,-2.8266;5.3594,-3.0564,.0403;2.7996,-4.2574,-7.2896;3.8717,-5.2736,.0383;6.229,-2.729,-1.6978;3.1559,-4.8135,-.5184;4.8303,-3.9177,.0447;-.1403,-4.8971,-3.4352;5.3012,-1.3961,-4.1665;4.8073,-7.4438,-3.4713;3.429,-6.7141,-5.2017;/R:/0/N:28,39,22,20,15,18,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,27,33,30,34,12,11,10,2,23,5,1;13/E:(1,2)(7,8,11,12)(9,10,13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(28,29);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,20.1,21.1,24.1,25.1,27.1,31.3,32.3;</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">-11.82640605</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00323375</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">0.00113370</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">0.00323375</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113370</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01935058</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">0.00688390</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="2.292836"
                                 y3="-2.8158"
                                 z3="-4.187138"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.255653"
                                 y3="-4.503156"
                                 z3="-2.236787"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.896512"
                                 y3="-2.009555"
                                 z3="-2.724151"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.150521"
                                 y3="-5.200453"
                                 z3="-1.991095"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.117531"
                                 y3="-5.218317"
                                 z3="-4.380572"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.247941"
                                 y3="-7.58456"
                                 z3="-4.786301"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.567913"
                                 y3="-5.997994"
                                 z3="-2.366341"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.339744"
                                 y3="-7.650615"
                                 z3="-4.627807"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.975414"
                                 y3="-8.544854"
                                 z3="-2.533507"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.404232"
                                 y3="-6.052388"
                                 z3="-2.498417"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.551964"
                                 y3="-4.246976"
                                 z3="-4.813671"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.088173"
                                 y3="-4.11149"
                                 z3="-1.590187"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.907257"
                                 y3="-3.455935"
                                 z3="-6.720547"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.208531"
                                 y3="-2.233796"
                                 z3="-5.944537"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.982399"
                                 y3="-0.796546"
                                 z3="-3.346914"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.635009"
                                 y3="-4.894967"
                                 z3="-6.686034"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.891148"
                                 y3="-3.268694"
                                 z3="-1.35793"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.573109"
                                 y3="-4.216074"
                                 z3="-3.280029"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.518871"
                                 y3="-6.291384"
                                 z3="-0.486816"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.912101"
                                 y3="-3.743146"
                                 z3="-5.352703"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.475427"
                                 y3="-4.152273"
                                 z3="-4.053233"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.653719"
                                 y3="-7.148173"
                                 z3="-3.565471"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.016294"
                                 y3="-2.431855"
                                 z3="-2.525346"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.521021"
                                 y3="-2.606108"
                                 z3="-3.759107"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.953718"
                                 y3="-3.287222"
                                 z3="-4.20758"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.301429"
                                 y3="-0.97245"
                                 z3="-1.538628"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.366956"
                                 y3="-1.379339"
                                 z3="-2.138972"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.898105"
                                 y3="-6.579436"
                                 z3="-1.131615"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.843551"
                                 y3="-3.155016"
                                 z3="-1.537506"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.349393"
                                 y3="0.451701"
                                 z3="-2.151983"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.32517"
                                 y3="-8.01805"
                                 z3="-0.279752"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.612282"
                                 y3="-3.729327"
                                 z3="-6.03597"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.602053"
                                 y3="-0.754023"
                                 z3="-4.508504"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.029837"
                                 y3="0.0089"
                                 z3="-4.604046"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.550294"
                                 y3="-7.469469"
                                 z3="-2.817554"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.372657"
                                 y3="-3.047354"
                                 z3="0.032986"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.805848"
                                 y3="-4.241904"
                                 z3="-7.29514"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.874323"
                                 y3="-5.270645"
                                 z3="0.038971"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.240411"
                                 y3="-2.734154"
                                 z3="-1.710978"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.16129"
                                 y3="-4.810547"
                                 z3="-0.519633"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.837915"
                                 y3="-3.906197"
                                 z3="0.035157"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.144491"
                                 y3="-4.895686"
                                 z3="-3.445366"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.301718"
                                 y3="-1.388323"
                                 z3="-4.168513"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.796695"
                                 y3="-7.445381"
                                 z3="-3.461465"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.438849"
                                 y3="-6.711504"
                                 z3="-5.191585"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14)30-5(22,23,24,25)32(6)4(19,20,21)31(6)3(15,16,17)18;/h7-8,11-12,15-16,19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2928,-2.8158,-4.1871;5.2557,-4.5032,-2.2368;.8965,-2.0096,-2.7242;1.1505,-5.2005,-1.9911;2.1175,-5.2183,-4.3806;3.2479,-7.5846,-4.7863;.5679,-5.998,-2.3663;.3397,-7.6506,-4.6278;1.9754,-8.5449,-2.5335;3.4042,-6.0524,-2.4984;4.552,-4.247,-4.8137;2.0882,-4.1115,-1.5902;2.9073,-3.4559,-6.7205;.2085,-2.2338,-5.9445;2.9824,-.7965,-3.3469;.635,-4.895,-6.686;7.8911,-3.2687,-1.3579;3.5731,-4.2161,-3.28;6.5189,-6.2914,-.4868;.9121,-3.7431,-5.3527;-.4754,-4.1523,-4.0532;1.6537,-7.1482,-3.5655;4.0163,-2.4319,-2.5253;6.521,-2.6061,-3.7591;5.9537,-3.2872,-4.2076;6.3014,-.9725,-1.5386;1.367,-1.3793,-2.139;4.8981,-6.5794,-1.1316;1.8436,-3.155,-1.5375;3.3494,.4517,-2.152;4.3252,-8.0181,-.2798;3.6123,-3.7293,-6.036;4.6021,-.754,-4.5085;2.0298,.0089,-4.604;5.5503,-7.4695,-2.8176;5.3727,-3.0474,.033;2.8058,-4.2419,-7.2951;3.8743,-5.2706,.039;6.2404,-2.7342,-1.711;3.1613,-4.8105,-.5196;4.8379,-3.9062,.0352;-.1445,-4.8957,-3.4454;5.3017,-1.3883,-4.1685;4.7967,-7.4454,-3.4615;3.4388,-6.7115,-5.1916;/R:/0/N:28,39,22,20,15,18,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,27,33,30,34,12,11,10,2,23,5,1;13/E:(1,2)(7,8,11,12)(9,10,13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(28,29);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,20.1,21.1,24.1,25.1,27.1,31.3,32.3;</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">-11.82663756</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00306782</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">0.00087303</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">0.00306782</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087303</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01441315</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">0.00430267</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="2.290823"
                                 y3="-2.818083"
                                 z3="-4.188772"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.257432"
                                 y3="-4.502402"
                                 z3="-2.235743"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.894171"
                                 y3="-2.010325"
                                 z3="-2.727643"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.149008"
                                 y3="-5.202317"
                                 z3="-1.994725"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.115828"
                                 y3="-5.221646"
                                 z3="-4.379888"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.25009"
                                 y3="-7.585271"
                                 z3="-4.785175"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.56523"
                                 y3="-5.999287"
                                 z3="-2.370082"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.341405"
                                 y3="-7.654139"
                                 z3="-4.634324"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.973269"
                                 y3="-8.543625"
                                 z3="-2.534554"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.407484"
                                 y3="-6.0537"
                                 z3="-2.498212"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.54924"
                                 y3="-4.248343"
                                 z3="-4.812698"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.086199"
                                 y3="-4.115958"
                                 z3="-1.589777"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.907817"
                                 y3="-3.447321"
                                 z3="-6.720882"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.20587"
                                 y3="-2.234134"
                                 z3="-5.945332"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.980613"
                                 y3="-0.796591"
                                 z3="-3.339898"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.641995"
                                 y3="-4.895183"
                                 z3="-6.687933"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.897519"
                                 y3="-3.271207"
                                 z3="-1.36766"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.571185"
                                 y3="-4.218029"
                                 z3="-3.277926"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.515311"
                                 y3="-6.291077"
                                 z3="-0.477529"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.914217"
                                 y3="-3.741811"
                                 z3="-5.354761"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.473228"
                                 y3="-4.150793"
                                 z3="-4.054344"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.651562"
                                 y3="-7.1484"
                                 z3="-3.568981"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.013795"
                                 y3="-2.432947"
                                 z3="-2.524907"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.51817"
                                 y3="-2.607103"
                                 z3="-3.766771"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.95119"
                                 y3="-3.289485"
                                 z3="-4.214688"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.309119"
                                 y3="-0.974098"
                                 z3="-1.543233"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.366927"
                                 y3="-1.386971"
                                 z3="-2.13691"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.895382"
                                 y3="-6.579763"
                                 z3="-1.123294"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.838444"
                                 y3="-3.159805"
                                 z3="-1.540313"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.346467"
                                 y3="0.44751"
                                 z3="-2.141192"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.32206"
                                 y3="-8.014545"
                                 z3="-0.265339"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.611558"
                                 y3="-3.724138"
                                 z3="-6.035597"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.600267"
                                 y3="-0.749218"
                                 z3="-4.503615"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.027333"
                                 y3="0.0086"
                                 z3="-4.596706"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.548951"
                                 y3="-7.473117"
                                 z3="-2.805375"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.385051"
                                 y3="-3.045174"
                                 z3="0.028859"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.80584"
                                 y3="-4.231509"
                                 z3="-7.298002"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.872147"
                                 y3="-5.264545"
                                 z3="0.03832"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.246905"
                                 y3="-2.736261"
                                 z3="-1.720036"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.158125"
                                 y3="-4.807556"
                                 z3="-0.521844"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.845517"
                                 y3="-3.902141"
                                 z3="0.029185"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.144601"
                                 y3="-4.895366"
                                 z3="-3.448027"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.302823"
                                 y3="-1.383827"
                                 z3="-4.169954"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.797783"
                                 y3="-7.446269"
                                 z3="-3.452167"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.438174"
                                 y3="-6.713163"
                                 z3="-5.19387"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14)30-5(22,23,24,25)32(6)4(19,20,21)31(6)3(15,16,17)18;/h7-8,11-12,15-16,19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2908,-2.8181,-4.1888;5.2574,-4.5024,-2.2357;.8942,-2.0103,-2.7276;1.149,-5.2023,-1.9947;2.1158,-5.2216,-4.3799;3.2501,-7.5853,-4.7852;.5652,-5.9993,-2.3701;.3414,-7.6541,-4.6343;1.9733,-8.5436,-2.5346;3.4075,-6.0537,-2.4982;4.5492,-4.2483,-4.8127;2.0862,-4.116,-1.5898;2.9078,-3.4473,-6.7209;.2059,-2.2341,-5.9453;2.9806,-.7966,-3.3399;.642,-4.8952,-6.6879;7.8975,-3.2712,-1.3677;3.5712,-4.218,-3.2779;6.5153,-6.2911,-.4775;.9142,-3.7418,-5.3548;-.4732,-4.1508,-4.0543;1.6516,-7.1484,-3.569;4.0138,-2.4329,-2.5249;6.5182,-2.6071,-3.7668;5.9512,-3.2895,-4.2147;6.3091,-.9741,-1.5432;1.3669,-1.387,-2.1369;4.8954,-6.5798,-1.1233;1.8384,-3.1598,-1.5403;3.3465,.4475,-2.1412;4.3221,-8.0145,-.2653;3.6116,-3.7241,-6.0356;4.6003,-.7492,-4.5036;2.0273,.0086,-4.5967;5.549,-7.4731,-2.8054;5.3851,-3.0452,.0289;2.8058,-4.2315,-7.298;3.8721,-5.2645,.0383;6.2469,-2.7363,-1.72;3.1581,-4.8076,-.5218;4.8455,-3.9021,.0292;-.1446,-4.8954,-3.448;5.3028,-1.3838,-4.17;4.7978,-7.4463,-3.4522;3.4382,-6.7132,-5.1939;/R:/0/N:28,39,22,20,15,18,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,27,33,30,34,12,11,10,2,23,5,1;13/E:(1,2)(7,8,11,12)(9,10,13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(28,29);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,20.1,21.1,24.1,25.1,27.1,31.3,32.3;</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">-11.82668475</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00317938</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">0.00086354</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">0.00317938</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086354</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01052045</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">0.00332407</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="2.288824"
                                 y3="-2.81935"
                                 z3="-4.190093"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.25867"
                                 y3="-4.501081"
                                 z3="-2.235447"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.892639"
                                 y3="-2.011042"
                                 z3="-2.73123"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.14518"
                                 y3="-5.20496"
                                 z3="-1.996171"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.114061"
                                 y3="-5.223443"
                                 z3="-4.377714"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.250183"
                                 y3="-7.585589"
                                 z3="-4.784986"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.561564"
                                 y3="-6.000745"
                                 z3="-2.372348"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.340896"
                                 y3="-7.657239"
                                 z3="-4.636692"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.971893"
                                 y3="-8.541245"
                                 z3="-2.533979"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.411523"
                                 y3="-6.055195"
                                 z3="-2.499097"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.54684"
                                 y3="-4.247646"
                                 z3="-4.811543"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.085629"
                                 y3="-4.118507"
                                 z3="-1.589103"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.909741"
                                 y3="-3.442719"
                                 z3="-6.721316"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.203408"
                                 y3="-2.23496"
                                 z3="-5.949478"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.979683"
                                 y3="-0.796457"
                                 z3="-3.334783"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.650272"
                                 y3="-4.895421"
                                 z3="-6.690213"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.901661"
                                 y3="-3.275222"
                                 z3="-1.376279"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.56937"
                                 y3="-4.219402"
                                 z3="-3.276097"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.514119"
                                 y3="-6.294579"
                                 z3="-0.472088"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.916018"
                                 y3="-3.739877"
                                 z3="-5.357306"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.47213"
                                 y3="-4.148277"
                                 z3="-4.056836"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.650007"
                                 y3="-7.148292"
                                 z3="-3.571726"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.012183"
                                 y3="-2.433806"
                                 z3="-2.525388"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.514833"
                                 y3="-2.608697"
                                 z3="-3.771817"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.943224"
                                 y3="-3.288116"
                                 z3="-4.218803"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.313939"
                                 y3="-0.974983"
                                 z3="-1.548998"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.366596"
                                 y3="-1.393127"
                                 z3="-2.135638"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.893777"
                                 y3="-6.580413"
                                 z3="-1.118016"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.836693"
                                 y3="-3.162104"
                                 z3="-1.543218"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.34303"
                                 y3="0.444359"
                                 z3="-2.132269"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.318573"
                                 y3="-8.011797"
                                 z3="-0.255896"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.61194"
                                 y3="-3.72057"
                                 z3="-6.034578"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.599225"
                                 y3="-0.744665"
                                 z3="-4.498404"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.025451"
                                 y3="0.008798"
                                 z3="-4.590978"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.549898"
                                 y3="-7.475688"
                                 z3="-2.797355"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.395571"
                                 y3="-3.044297"
                                 z3="0.026968"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.806552"
                                 y3="-4.227423"
                                 z3="-7.297647"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.873624"
                                 y3="-5.258605"
                                 z3="0.037061"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.251271"
                                 y3="-2.737852"
                                 z3="-1.725736"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.155982"
                                 y3="-4.805537"
                                 z3="-0.522688"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.851958"
                                 y3="-3.898996"
                                 z3="0.028235"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.145029"
                                 y3="-4.894126"
                                 z3="-3.45167"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.302668"
                                 y3="-1.381064"
                                 z3="-4.169816"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.800875"
                                 y3="-7.446741"
                                 z3="-3.446367"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.437583"
                                 y3="-6.713836"
                                 z3="-5.194771"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14)30-5(22,23,24,25)32(6)4(19,20,21)31(6)3(15,16,17)18;/h7-8,11-12,15-16,19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2888,-2.8194,-4.1901;5.2587,-4.5011,-2.2354;.8926,-2.011,-2.7312;1.1452,-5.205,-1.9962;2.1141,-5.2234,-4.3777;3.2502,-7.5856,-4.785;.5616,-6.0007,-2.3723;.3409,-7.6572,-4.6367;1.9719,-8.5412,-2.534;3.4115,-6.0552,-2.4991;4.5468,-4.2476,-4.8115;2.0856,-4.1185,-1.5891;2.9097,-3.4427,-6.7213;.2034,-2.235,-5.9495;2.9797,-.7965,-3.3348;.6503,-4.8954,-6.6902;7.9017,-3.2752,-1.3763;3.5694,-4.2194,-3.2761;6.5141,-6.2946,-.4721;.916,-3.7399,-5.3573;-.4721,-4.1483,-4.0568;1.65,-7.1483,-3.5717;4.0122,-2.4338,-2.5254;6.5148,-2.6087,-3.7718;5.9432,-3.2881,-4.2188;6.3139,-.975,-1.549;1.3666,-1.3931,-2.1356;4.8938,-6.5804,-1.118;1.8367,-3.1621,-1.5432;3.343,.4444,-2.1323;4.3186,-8.0118,-.2559;3.6119,-3.7206,-6.0346;4.5992,-.7447,-4.4984;2.0255,.0088,-4.591;5.5499,-7.4757,-2.7974;5.3956,-3.0443,.027;2.8066,-4.2274,-7.2976;3.8736,-5.2586,.0371;6.2513,-2.7379,-1.7257;3.156,-4.8055,-.5227;4.852,-3.899,.0282;-.145,-4.8941,-3.4517;5.3027,-1.3811,-4.1698;4.8009,-7.4467,-3.4464;3.4376,-6.7138,-5.1948;/R:/0/N:28,39,22,20,15,18,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,27,33,30,34,12,11,10,2,23,5,1;13/E:(1,2)(7,8,11,12)(9,10,13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(28,29);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,20.1,21.1,24.1,25.1,27.1,31.3,32.3;</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">-11.82673688</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00321696</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">0.00087392</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">0.00321696</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087392</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00960969</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">0.00345501</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="2.28566"
                                 y3="-2.820466"
                                 z3="-4.190957"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.26054"
                                 y3="-4.49949"
                                 z3="-2.235919"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.891062"
                                 y3="-2.010695"
                                 z3="-2.733799"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.141119"
                                 y3="-5.209358"
                                 z3="-1.999778"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.111806"
                                 y3="-5.224916"
                                 z3="-4.374076"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.249615"
                                 y3="-7.586091"
                                 z3="-4.787397"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.557967"
                                 y3="-6.003246"
                                 z3="-2.374264"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.340774"
                                 y3="-7.66224"
                                 z3="-4.638175"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.973479"
                                 y3="-8.538965"
                                 z3="-2.534615"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.41726"
                                 y3="-6.056034"
                                 z3="-2.501561"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.544689"
                                 y3="-4.243919"
                                 z3="-4.810571"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.086413"
                                 y3="-4.119093"
                                 z3="-1.589481"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.911325"
                                 y3="-3.439241"
                                 z3="-6.721468"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.197522"
                                 y3="-2.236287"
                                 z3="-5.95422"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.97919"
                                 y3="-0.795246"
                                 z3="-3.329504"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.659438"
                                 y3="-4.894992"
                                 z3="-6.691913"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.905514"
                                 y3="-3.281249"
                                 z3="-1.38432"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.567823"
                                 y3="-4.220772"
                                 z3="-3.274536"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.511557"
                                 y3="-6.297261"
                                 z3="-0.464673"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.916906"
                                 y3="-3.736543"
                                 z3="-5.35936"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.472415"
                                 y3="-4.145943"
                                 z3="-4.0591"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.649855"
                                 y3="-7.148674"
                                 z3="-3.575628"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.011007"
                                 y3="-2.434197"
                                 z3="-2.527626"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.513984"
                                 y3="-2.611862"
                                 z3="-3.775792"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.936755"
                                 y3="-3.287149"
                                 z3="-4.222585"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.318247"
                                 y3="-0.976087"
                                 z3="-1.555937"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.366058"
                                 y3="-1.397215"
                                 z3="-2.134367"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.891469"
                                 y3="-6.581239"
                                 z3="-1.111899"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.83897"
                                 y3="-3.161664"
                                 z3="-1.54795"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.340784"
                                 y3="0.44258"
                                 z3="-2.123586"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.314624"
                                 y3="-8.009779"
                                 z3="-0.246287"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.611796"
                                 y3="-3.716968"
                                 z3="-6.033237"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.59757"
                                 y3="-0.740213"
                                 z3="-4.493646"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.023513"
                                 y3="0.010281"
                                 z3="-4.584802"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.551022"
                                 y3="-7.479277"
                                 z3="-2.788538"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.404072"
                                 y3="-3.044417"
                                 z3="0.024844"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.806182"
                                 y3="-4.225868"
                                 z3="-7.294844"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.874412"
                                 y3="-5.253439"
                                 z3="0.036173"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.256147"
                                 y3="-2.739533"
                                 z3="-1.731227"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.152671"
                                 y3="-4.803492"
                                 z3="-0.522087"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.857872"
                                 y3="-3.896364"
                                 z3="0.026479"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.144477"
                                 y3="-4.892504"
                                 z3="-3.454946"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.299027"
                                 y3="-1.380157"
                                 z3="-4.168237"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.804446"
                                 y3="-7.446819"
                                 z3="-3.439682"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.437216"
                                 y3="-6.71443"
                                 z3="-5.197221"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14)30-5(22,23,24,25)32(6)4(19,20,21)31(6)3(15,16,17)18;/h7-8,11-12,15-16,19,22-23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nO3OHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;s1;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2857,-2.8205,-4.191;5.2605,-4.4995,-2.2359;.8911,-2.0107,-2.7338;1.1411,-5.2094,-1.9998;2.1118,-5.2249,-4.3741;3.2496,-7.5861,-4.7874;.558,-6.0032,-2.3743;.3408,-7.6622,-4.6382;1.9735,-8.539,-2.5346;3.4173,-6.056,-2.5016;4.5447,-4.2439,-4.8106;2.0864,-4.1191,-1.5895;2.9113,-3.4392,-6.7215;.1975,-2.2363,-5.9542;2.9792,-.7952,-3.3295;.6594,-4.895,-6.6919;7.9055,-3.2812,-1.3843;3.5678,-4.2208,-3.2745;6.5116,-6.2973,-.4647;.9169,-3.7365,-5.3594;-.4724,-4.1459,-4.0591;1.6499,-7.1487,-3.5756;4.011,-2.4342,-2.5276;6.514,-2.6119,-3.7758;5.9368,-3.2871,-4.2226;6.3182,-.9761,-1.5559;1.3661,-1.3972,-2.1344;4.8915,-6.5812,-1.1119;1.839,-3.1617,-1.5479;3.3408,.4426,-2.1236;4.3146,-8.0098,-.2463;3.6118,-3.717,-6.0332;4.5976,-.7402,-4.4936;2.0235,.0103,-4.5848;5.551,-7.4793,-2.7885;5.4041,-3.0444,.0248;2.8062,-4.2259,-7.2948;3.8744,-5.2534,.0362;6.2561,-2.7395,-1.7312;3.1527,-4.8035,-.5221;4.8579,-3.8964,.0265;-.1445,-4.8925,-3.4549;5.299,-1.3802,-4.1682;4.8044,-7.4468,-3.4397;3.4372,-6.7144,-5.1972;/R:/0/N:28,39,22,20,15,18,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,27,33,30,34,12,11,10,2,23,5,1;13/E:(1,2)(7,8,11,12)(9,10,13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(28,29);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,20.1,21.1,24.1,25.1,27.1,31.3,32.3;</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">-11.82678004</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00269424</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">0.00077867</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">0.00269424</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00077867</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00942252</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">0.00314436</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="2.281957"
                                 y3="-2.821209"
                                 z3="-4.190863"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.262071"
                                 y3="-4.497965"
                                 z3="-2.237235"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.892426"
                                 y3="-2.009511"
                                 z3="-2.732608"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.136102"
                                 y3="-5.217094"
                                 z3="-2.000217"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.109613"
                                 y3="-5.225844"
                                 z3="-4.369428"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.247894"
                                 y3="-7.585862"
                                 z3="-4.791952"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.554668"
                                 y3="-6.007636"
                                 z3="-2.373992"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.340598"
                                 y3="-7.669111"
                                 z3="-4.637227"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.976957"
                                 y3="-8.536708"
                                 z3="-2.534106"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.422406"
                                 y3="-6.05662"
                                 z3="-2.504505"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.543303"
                                 y3="-4.239537"
                                 z3="-4.810147"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.088332"
                                 y3="-4.118231"
                                 z3="-1.590388"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.911676"
                                 y3="-3.434487"
                                 z3="-6.721612"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.1881"
                                 y3="-2.237738"
                                 z3="-5.957179"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.980957"
                                 y3="-0.793211"
                                 z3="-3.3272"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.66731"
                                 y3="-4.893125"
                                 z3="-6.693306"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.907684"
                                 y3="-3.286465"
                                 z3="-1.389265"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.566669"
                                 y3="-4.222173"
                                 z3="-3.273738"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.507748"
                                 y3="-6.29931"
                                 z3="-0.457107"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.916452"
                                 y3="-3.732482"
                                 z3="-5.360356"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.47523"
                                 y3="-4.147396"
                                 z3="-4.062643"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.651054"
                                 y3="-7.150034"
                                 z3="-3.579269"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.009855"
                                 y3="-2.43406"
                                 z3="-2.530892"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.513338"
                                 y3="-2.614681"
                                 z3="-3.777801"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.930184"
                                 y3="-3.285461"
                                 z3="-4.224253"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.321322"
                                 y3="-0.976896"
                                 z3="-1.562707"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.367309"
                                 y3="-1.396223"
                                 z3="-2.132827"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.888674"
                                 y3="-6.582455"
                                 z3="-1.106947"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.845831"
                                 y3="-3.159353"
                                 z3="-1.549496"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.341747"
                                 y3="0.445426"
                                 z3="-2.121849"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.310629"
                                 y3="-8.010152"
                                 z3="-0.240946"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.613009"
                                 y3="-3.709052"
                                 z3="-6.033299"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.598204"
                                 y3="-0.739344"
                                 z3="-4.491605"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.023089"
                                 y3="0.010269"
                                 z3="-4.582411"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.554111"
                                 y3="-7.482744"
                                 z3="-2.781865"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.407874"
                                 y3="-3.044572"
                                 z3="0.023533"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.804487"
                                 y3="-4.224282"
                                 z3="-7.29036"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.872324"
                                 y3="-5.25195"
                                 z3="0.034656"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.259381"
                                 y3="-2.740594"
                                 z3="-1.734172"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.149527"
                                 y3="-4.801415"
                                 z3="-0.523253"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.860713"
                                 y3="-3.894059"
                                 z3="0.025951"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.144324"
                                 y3="-4.89329"
                                 z3="-3.45887"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.296048"
                                 y3="-1.382025"
                                 z3="-4.165191"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.809453"
                                 y3="-7.448185"
                                 z3="-3.434407"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.438937"
                                 y3="-6.713688"
                                 z3="-5.19896"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.282,-2.8212,-4.1909;5.2621,-4.498,-2.2372;.8924,-2.0095,-2.7326;1.1361,-5.2171,-2.0002;2.1096,-5.2258,-4.3694;3.2479,-7.5859,-4.792;.5547,-6.0076,-2.374;.3406,-7.6691,-4.6372;1.977,-8.5367,-2.5341;3.4224,-6.0566,-2.5045;4.5433,-4.2395,-4.8101;2.0883,-4.1182,-1.5904;2.9117,-3.4345,-6.7216;.1881,-2.2377,-5.9572;2.981,-.7932,-3.3272;.6673,-4.8931,-6.6933;7.9077,-3.2865,-1.3893;3.5667,-4.2222,-3.2737;6.5077,-6.2993,-.4571;.9165,-3.7325,-5.3604;-.4752,-4.1474,-4.0626;1.6511,-7.15,-3.5793;4.0099,-2.4341,-2.5309;6.5133,-2.6147,-3.7778;5.9302,-3.2855,-4.2243;6.3213,-.9769,-1.5627;1.3673,-1.3962,-2.1328;4.8887,-6.5825,-1.1069;1.8458,-3.1594,-1.5495;3.3417,.4454,-2.1218;4.3106,-8.0102,-.2409;3.613,-3.7091,-6.0333;4.5982,-.7393,-4.4916;2.0231,.0103,-4.5824;5.5541,-7.4827,-2.7819;5.4079,-3.0446,.0235;2.8045,-4.2243,-7.2904;3.8723,-5.2519,.0347;6.2594,-2.7406,-1.7342;3.1495,-4.8014,-.5233;4.8607,-3.8941,.026;-.1443,-4.8933,-3.4589;5.296,-1.382,-4.1652;4.8095,-7.4482,-3.4344;3.4389,-6.7137,-5.199;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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">-11.82683561</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277040</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">0.00066781</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">0.00277040</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066781</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01071326</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">0.00316547</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="2.277721"
                                 y3="-2.821672"
                                 z3="-4.190598"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.263111"
                                 y3="-4.496187"
                                 z3="-2.238674"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.896504"
                                 y3="-2.008282"
                                 z3="-2.724921"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.130064"
                                 y3="-5.222934"
                                 z3="-2.003004"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.10814"
                                 y3="-5.226907"
                                 z3="-4.364586"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.244938"
                                 y3="-7.585053"
                                 z3="-4.79868"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.551553"
                                 y3="-6.011158"
                                 z3="-2.373726"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.340296"
                                 y3="-7.677244"
                                 z3="-4.633882"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.983025"
                                 y3="-8.534003"
                                 z3="-2.533051"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.426888"
                                 y3="-6.057034"
                                 z3="-2.50692"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.5427"
                                 y3="-4.234539"
                                 z3="-4.810981"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.091521"
                                 y3="-4.115898"
                                 z3="-1.592307"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.91178"
                                 y3="-3.431434"
                                 z3="-6.721863"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.177386"
                                 y3="-2.239903"
                                 z3="-5.960787"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.984207"
                                 y3="-0.790658"
                                 z3="-3.327068"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.673741"
                                 y3="-4.893513"
                                 z3="-6.691559"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.908618"
                                 y3="-3.289734"
                                 z3="-1.388649"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.566099"
                                 y3="-4.223273"
                                 z3="-3.273716"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.503798"
                                 y3="-6.300437"
                                 z3="-0.451949"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.914898"
                                 y3="-3.728249"
                                 z3="-5.360562"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.4791"
                                 y3="-4.15035"
                                 z3="-4.066538"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.653248"
                                 y3="-7.151541"
                                 z3="-3.582581"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.00932"
                                 y3="-2.433437"
                                 z3="-2.5354"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.516068"
                                 y3="-2.616947"
                                 z3="-3.776926"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.929246"
                                 y3="-3.284503"
                                 z3="-4.224191"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.321333"
                                 y3="-0.978191"
                                 z3="-1.562987"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.3718"
                                 y3="-1.392717"
                                 z3="-2.127894"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.885453"
                                 y3="-6.583917"
                                 z3="-1.10327"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.85533"
                                 y3="-3.155591"
                                 z3="-1.548234"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.346818"
                                 y3="0.451328"
                                 z3="-2.125753"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.307495"
                                 y3="-8.012748"
                                 z3="-0.239321"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.614009"
                                 y3="-3.704198"
                                 z3="-6.033901"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.597532"
                                 y3="-0.738242"
                                 z3="-4.494975"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.021281"
                                 y3="0.009333"
                                 z3="-4.580747"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.556608"
                                 y3="-7.485947"
                                 z3="-2.777578"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.405663"
                                 y3="-3.045439"
                                 z3="0.022616"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.800918"
                                 y3="-4.224269"
                                 z3="-7.285773"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.868994"
                                 y3="-5.253442"
                                 z3="0.033736"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.261131"
                                 y3="-2.741597"
                                 z3="-1.734089"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.147614"
                                 y3="-4.799397"
                                 z3="-0.524518"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.859845"
                                 y3="-3.8941"
                                 z3="0.025254"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.145825"
                                 y3="-4.894959"
                                 z3="-3.46226"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.294042"
                                 y3="-1.381139"
                                 z3="-4.167276"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.813608"
                                 y3="-7.448406"
                                 z3="-3.431032"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.441048"
                                 y3="-6.712009"
                                 z3="-5.201193"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2777,-2.8217,-4.1906;5.2631,-4.4962,-2.2387;.8965,-2.0083,-2.7249;1.1301,-5.2229,-2.003;2.1081,-5.2269,-4.3646;3.2449,-7.5851,-4.7987;.5516,-6.0112,-2.3737;.3403,-7.6772,-4.6339;1.983,-8.534,-2.5331;3.4269,-6.057,-2.5069;4.5427,-4.2345,-4.811;2.0915,-4.1159,-1.5923;2.9118,-3.4314,-6.7219;.1774,-2.2399,-5.9608;2.9842,-.7907,-3.3271;.6737,-4.8935,-6.6916;7.9086,-3.2897,-1.3886;3.5661,-4.2233,-3.2737;6.5038,-6.3004,-.4519;.9149,-3.7282,-5.3606;-.4791,-4.1504,-4.0665;1.6532,-7.1515,-3.5826;4.0093,-2.4334,-2.5354;6.5161,-2.6169,-3.7769;5.9292,-3.2845,-4.2242;6.3213,-.9782,-1.563;1.3718,-1.3927,-2.1279;4.8855,-6.5839,-1.1033;1.8553,-3.1556,-1.5482;3.3468,.4513,-2.1258;4.3075,-8.0127,-.2393;3.614,-3.7042,-6.0339;4.5975,-.7382,-4.495;2.0213,.0093,-4.5807;5.5566,-7.4859,-2.7776;5.4057,-3.0454,.0226;2.8009,-4.2243,-7.2858;3.869,-5.2534,.0337;6.2611,-2.7416,-1.7341;3.1476,-4.7994,-.5245;4.8598,-3.8941,.0253;-.1458,-4.895,-3.4623;5.294,-1.3811,-4.1673;4.8136,-7.4484,-3.431;3.441,-6.712,-5.2012;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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">-11.82688713</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00317624</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">0.00066691</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">0.00317624</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066691</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01042853</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">0.00320544</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="2.273182"
                                 y3="-2.822022"
                                 z3="-4.189888"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.26328"
                                 y3="-4.494524"
                                 z3="-2.239551"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.90162"
                                 y3="-2.005702"
                                 z3="-2.71716"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.126208"
                                 y3="-5.230292"
                                 z3="-2.004522"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.107132"
                                 y3="-5.228174"
                                 z3="-4.360883"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.242651"
                                 y3="-7.584011"
                                 z3="-4.805522"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.54918"
                                 y3="-6.015377"
                                 z3="-2.373849"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.340885"
                                 y3="-7.684917"
                                 z3="-4.631785"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.989806"
                                 y3="-8.533112"
                                 z3="-2.533724"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.429549"
                                 y3="-6.05775"
                                 z3="-2.508317"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.541557"
                                 y3="-4.230538"
                                 z3="-4.812393"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.094514"
                                 y3="-4.113391"
                                 z3="-1.593732"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.910635"
                                 y3="-3.427282"
                                 z3="-6.721469"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.166958"
                                 y3="-2.241331"
                                 z3="-5.961575"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.988003"
                                 y3="-0.788274"
                                 z3="-3.328099"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.677973"
                                 y3="-4.893464"
                                 z3="-6.689105"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.909092"
                                 y3="-3.29026"
                                 z3="-1.385779"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.565729"
                                 y3="-4.224359"
                                 z3="-3.273897"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.500159"
                                 y3="-6.299301"
                                 z3="-0.447952"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.912674"
                                 y3="-3.724585"
                                 z3="-5.359587"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.482316"
                                 y3="-4.15476"
                                 z3="-4.069101"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.655597"
                                 y3="-7.153589"
                                 z3="-3.585684"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.008095"
                                 y3="-2.432694"
                                 z3="-2.538374"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.517439"
                                 y3="-2.61731"
                                 z3="-3.775503"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.930025"
                                 y3="-3.284489"
                                 z3="-4.222862"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.321038"
                                 y3="-0.978662"
                                 z3="-1.561504"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.377078"
                                 y3="-1.38684"
                                 z3="-2.123781"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.882491"
                                 y3="-6.585087"
                                 z3="-1.099991"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.864836"
                                 y3="-3.15199"
                                 z3="-1.544572"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.35397"
                                 y3="0.458699"
                                 z3="-2.133131"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.306178"
                                 y3="-8.016207"
                                 z3="-0.238942"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.612879"
                                 y3="-3.701255"
                                 z3="-6.033926"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.598753"
                                 y3="-0.740904"
                                 z3="-4.499658"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.022206"
                                 y3="0.00764"
                                 z3="-4.582173"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.558074"
                                 y3="-7.488106"
                                 z3="-2.774252"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.402339"
                                 y3="-3.045028"
                                 z3="0.022288"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.796048"
                                 y3="-4.220957"
                                 z3="-7.283502"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.86294"
                                 y3="-5.256997"
                                 z3="0.033083"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.262065"
                                 y3="-2.741908"
                                 z3="-1.733038"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.145595"
                                 y3="-4.797834"
                                 z3="-0.527208"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.857513"
                                 y3="-3.893474"
                                 z3="0.024533"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.147185"
                                 y3="-4.898422"
                                 z3="-3.464857"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.294656"
                                 y3="-1.382855"
                                 z3="-4.169472"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.815993"
                                 y3="-7.448626"
                                 z3="-3.428005"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.443376"
                                 y3="-6.710212"
                                 z3="-5.203892"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2732,-2.822,-4.1899;5.2633,-4.4945,-2.2396;.9016,-2.0057,-2.7172;1.1262,-5.2303,-2.0045;2.1071,-5.2282,-4.3609;3.2427,-7.584,-4.8055;.5492,-6.0154,-2.3738;.3409,-7.6849,-4.6318;1.9898,-8.5331,-2.5337;3.4295,-6.0578,-2.5083;4.5416,-4.2305,-4.8124;2.0945,-4.1134,-1.5937;2.9106,-3.4273,-6.7215;.167,-2.2413,-5.9616;2.988,-.7883,-3.3281;.678,-4.8935,-6.6891;7.9091,-3.2903,-1.3858;3.5657,-4.2244,-3.2739;6.5002,-6.2993,-.448;.9127,-3.7246,-5.3596;-.4823,-4.1548,-4.0691;1.6556,-7.1536,-3.5857;4.0081,-2.4327,-2.5384;6.5174,-2.6173,-3.7755;5.93,-3.2845,-4.2229;6.321,-.9787,-1.5615;1.3771,-1.3868,-2.1238;4.8825,-6.5851,-1.1;1.8648,-3.152,-1.5446;3.354,.4587,-2.1331;4.3062,-8.0162,-.2389;3.6129,-3.7013,-6.0339;4.5988,-.7409,-4.4997;2.0222,.0076,-4.5822;5.5581,-7.4881,-2.7743;5.4023,-3.045,.0223;2.796,-4.221,-7.2835;3.8629,-5.257,.0331;6.2621,-2.7419,-1.733;3.1456,-4.7978,-.5272;4.8575,-3.8935,.0245;-.1472,-4.8984,-3.4649;5.2947,-1.3829,-4.1695;4.816,-7.4486,-3.428;3.4434,-6.7102,-5.2039;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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">-11.82697222</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00304544</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">0.00066057</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">0.00304544</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066057</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01072350</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">0.00396391</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="2.267355"
                                 y3="-2.823395"
                                 z3="-4.189051"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.262847"
                                 y3="-4.492837"
                                 z3="-2.239891"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.907585"
                                 y3="-2.002966"
                                 z3="-2.707687"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.120146"
                                 y3="-5.236961"
                                 z3="-2.007699"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.107293"
                                 y3="-5.23099"
                                 z3="-4.358019"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.241981"
                                 y3="-7.584056"
                                 z3="-4.812055"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.545113"
                                 y3="-6.019517"
                                 z3="-2.376601"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.343004"
                                 y3="-7.694239"
                                 z3="-4.631064"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.99762"
                                 y3="-8.530893"
                                 z3="-2.533742"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.431603"
                                 y3="-6.05923"
                                 z3="-2.507564"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.539622"
                                 y3="-4.22811"
                                 z3="-4.813842"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.097171"
                                 y3="-4.112041"
                                 z3="-1.59548"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.909852"
                                 y3="-3.417784"
                                 z3="-6.721597"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.156234"
                                 y3="-2.242698"
                                 z3="-5.962476"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.991608"
                                 y3="-0.786143"
                                 z3="-3.327206"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.685035"
                                 y3="-4.893799"
                                 z3="-6.686489"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.911502"
                                 y3="-3.291927"
                                 z3="-1.385324"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.565229"
                                 y3="-4.22593"
                                 z3="-3.273637"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.495337"
                                 y3="-6.296093"
                                 z3="-0.442718"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.910848"
                                 y3="-3.720451"
                                 z3="-5.358769"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.48473"
                                 y3="-4.160059"
                                 z3="-4.073076"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.658296"
                                 y3="-7.155509"
                                 z3="-3.589606"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.005948"
                                 y3="-2.431793"
                                 z3="-2.539731"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.51743"
                                 y3="-2.618335"
                                 z3="-3.776365"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.930031"
                                 y3="-3.286214"
                                 z3="-4.222956"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.324849"
                                 y3="-0.980888"
                                 z3="-1.560923"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.383509"
                                 y3="-1.382216"
                                 z3="-2.11671"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.878045"
                                 y3="-6.586298"
                                 z3="-1.093907"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.873812"
                                 y3="-3.149774"
                                 z3="-1.53906"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.361732"
                                 y3="0.467538"
                                 z3="-2.140825"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.3049"
                                 y3="-8.019575"
                                 z3="-0.234663"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.61144"
                                 y3="-3.694599"
                                 z3="-6.033916"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.598334"
                                 y3="-0.742483"
                                 z3="-4.505134"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.019631"
                                 y3="0.002648"
                                 z3="-4.580909"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.557812"
                                 y3="-7.49145"
                                 z3="-2.767303"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.401768"
                                 y3="-3.04409"
                                 z3="0.021117"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.791306"
                                 y3="-4.211149"
                                 z3="-7.283367"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.855316"
                                 y3="-5.259231"
                                 z3="0.032956"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.264817"
                                 y3="-2.744103"
                                 z3="-1.733866"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.142153"
                                 y3="-4.796012"
                                 z3="-0.530739"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.856062"
                                 y3="-3.891557"
                                 z3="0.022638"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.149833"
                                 y3="-4.903717"
                                 z3="-3.468945"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.296558"
                                 y3="-1.38278"
                                 z3="-4.176322"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.817513"
                                 y3="-7.448882"
                                 z3="-3.422335"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.446781"
                                 y3="-6.709946"
                                 z3="-5.207454"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2674,-2.8234,-4.1891;5.2628,-4.4928,-2.2399;.9076,-2.003,-2.7077;1.1201,-5.237,-2.0077;2.1073,-5.231,-4.358;3.242,-7.5841,-4.8121;.5451,-6.0195,-2.3766;.343,-7.6942,-4.6311;1.9976,-8.5309,-2.5337;3.4316,-6.0592,-2.5076;4.5396,-4.2281,-4.8138;2.0972,-4.112,-1.5955;2.9099,-3.4178,-6.7216;.1562,-2.2427,-5.9625;2.9916,-.7861,-3.3272;.685,-4.8938,-6.6865;7.9115,-3.2919,-1.3853;3.5652,-4.2259,-3.2736;6.4953,-6.2961,-.4427;.9108,-3.7205,-5.3588;-.4847,-4.1601,-4.0731;1.6583,-7.1555,-3.5896;4.0059,-2.4318,-2.5397;6.5174,-2.6183,-3.7764;5.93,-3.2862,-4.223;6.3248,-.9809,-1.5609;1.3835,-1.3822,-2.1167;4.878,-6.5863,-1.0939;1.8738,-3.1498,-1.5391;3.3617,.4675,-2.1408;4.3049,-8.0196,-.2347;3.6114,-3.6946,-6.0339;4.5983,-.7425,-4.5051;2.0196,.0026,-4.5809;5.5578,-7.4915,-2.7673;5.4018,-3.0441,.0211;2.7913,-4.2111,-7.2834;3.8553,-5.2592,.033;6.2648,-2.7441,-1.7339;3.1422,-4.796,-.5307;4.8561,-3.8916,.0226;-.1498,-4.9037,-3.4689;5.2966,-1.3828,-4.1763;4.8175,-7.4489,-3.4223;3.4468,-6.7099,-5.2075;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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">-11.82700963</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00280613</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">0.00060727</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">0.00280613</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060727</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01069872</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">0.00295502</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="2.26254"
                                 y3="-2.824745"
                                 z3="-4.187747"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.260731"
                                 y3="-4.492672"
                                 z3="-2.240024"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.912014"
                                 y3="-2.000741"
                                 z3="-2.702297"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.118015"
                                 y3="-5.241418"
                                 z3="-2.009589"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.108565"
                                 y3="-5.233525"
                                 z3="-4.358312"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.242467"
                                 y3="-7.584142"
                                 z3="-4.816623"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.542723"
                                 y3="-6.021685"
                                 z3="-2.379617"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.344736"
                                 y3="-7.69923"
                                 z3="-4.63104"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.003942"
                                 y3="-8.530673"
                                 z3="-2.534868"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.430436"
                                 y3="-6.061597"
                                 z3="-2.505907"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.537074"
                                 y3="-4.227613"
                                 z3="-4.815171"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.098981"
                                 y3="-4.112893"
                                 z3="-1.595486"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.908781"
                                 y3="-3.408824"
                                 z3="-6.722982"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.150531"
                                 y3="-2.243288"
                                 z3="-5.961622"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.993116"
                                 y3="-0.785676"
                                 z3="-3.326133"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.689497"
                                 y3="-4.893643"
                                 z3="-6.68546"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.912445"
                                 y3="-3.292165"
                                 z3="-1.385953"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.564864"
                                 y3="-4.227415"
                                 z3="-3.273632"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.492161"
                                 y3="-6.292433"
                                 z3="-0.438792"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.909173"
                                 y3="-3.718829"
                                 z3="-5.357705"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.484928"
                                 y3="-4.164119"
                                 z3="-4.074372"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.660555"
                                 y3="-7.157133"
                                 z3="-3.591866"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.004257"
                                 y3="-2.431255"
                                 z3="-2.539272"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.516945"
                                 y3="-2.618533"
                                 z3="-3.77829"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.932541"
                                 y3="-3.289667"
                                 z3="-4.223883"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.328278"
                                 y3="-0.981993"
                                 z3="-1.560383"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.387818"
                                 y3="-1.378975"
                                 z3="-2.112233"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.87492"
                                 y3="-6.586428"
                                 z3="-1.088376"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.878737"
                                 y3="-3.150441"
                                 z3="-1.533748"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.36699"
                                 y3="0.472778"
                                 z3="-2.146364"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.304839"
                                 y3="-8.021077"
                                 z3="-0.22956"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.609003"
                                 y3="-3.689926"
                                 z3="-6.03553"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.599219"
                                 y3="-0.745761"
                                 z3="-4.507383"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.019091"
                                 y3="-0.001357"
                                 z3="-4.580946"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.556687"
                                 y3="-7.492736"
                                 z3="-2.760861"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.401876"
                                 y3="-3.041966"
                                 z3="0.019754"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.787784"
                                 y3="-4.20045"
                                 z3="-7.286723"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.84956"
                                 y3="-5.259313"
                                 z3="0.03304"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.265977"
                                 y3="-2.745065"
                                 z3="-1.735536"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.138412"
                                 y3="-4.794675"
                                 z3="-0.533933"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.85543"
                                 y3="-3.889343"
                                 z3="0.021076"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.150432"
                                 y3="-4.907843"
                                 z3="-3.469812"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.299396"
                                 y3="-1.384173"
                                 z3="-4.17822"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.818034"
                                 y3="-7.447725"
                                 z3="-3.417391"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.446686"
                                 y3="-6.710152"
                                 z3="-5.21254"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2625,-2.8247,-4.1877;5.2607,-4.4927,-2.24;.912,-2.0007,-2.7023;1.118,-5.2414,-2.0096;2.1086,-5.2335,-4.3583;3.2425,-7.5841,-4.8166;.5427,-6.0217,-2.3796;.3447,-7.6992,-4.631;2.0039,-8.5307,-2.5349;3.4304,-6.0616,-2.5059;4.5371,-4.2276,-4.8152;2.099,-4.1129,-1.5955;2.9088,-3.4088,-6.723;.1505,-2.2433,-5.9616;2.9931,-.7857,-3.3261;.6895,-4.8936,-6.6855;7.9124,-3.2922,-1.386;3.5649,-4.2274,-3.2736;6.4922,-6.2924,-.4388;.9092,-3.7188,-5.3577;-.4849,-4.1641,-4.0744;1.6606,-7.1571,-3.5919;4.0043,-2.4313,-2.5393;6.5169,-2.6185,-3.7783;5.9325,-3.2897,-4.2239;6.3283,-.982,-1.5604;1.3878,-1.379,-2.1122;4.8749,-6.5864,-1.0884;1.8787,-3.1504,-1.5337;3.367,.4728,-2.1464;4.3048,-8.0211,-.2296;3.609,-3.6899,-6.0355;4.5992,-.7458,-4.5074;2.0191,-.0014,-4.5809;5.5567,-7.4927,-2.7609;5.4019,-3.042,.0198;2.7878,-4.2005,-7.2867;3.8496,-5.2593,.033;6.266,-2.7451,-1.7355;3.1384,-4.7947,-.5339;4.8554,-3.8893,.0211;-.1504,-4.9078,-3.4698;5.2994,-1.3842,-4.1782;4.818,-7.4477,-3.4174;3.4467,-6.7102,-5.2125;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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">-11.82701361</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233752</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">0.00047915</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">0.00233752</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047915</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00694094</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">0.00195126</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="2.25936"
                                 y3="-2.825539"
                                 z3="-4.186946"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.258959"
                                 y3="-4.493048"
                                 z3="-2.241024"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.914705"
                                 y3="-1.999533"
                                 z3="-2.701115"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.117177"
                                 y3="-5.243985"
                                 z3="-2.009966"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.110612"
                                 y3="-5.235196"
                                 z3="-4.358521"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.243011"
                                 y3="-7.584177"
                                 z3="-4.819751"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.541188"
                                 y3="-6.022545"
                                 z3="-2.381836"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.344947"
                                 y3="-7.700861"
                                 z3="-4.630293"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.009561"
                                 y3="-8.529895"
                                 z3="-2.536076"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.429369"
                                 y3="-6.063457"
                                 z3="-2.504469"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.535554"
                                 y3="-4.2270"
                                 z3="-4.816035"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.100379"
                                 y3="-4.11385"
                                 z3="-1.595475"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.908175"
                                 y3="-3.402323"
                                 z3="-6.724409"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.146702"
                                 y3="-2.245279"
                                 z3="-5.963415"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.99408"
                                 y3="-0.785587"
                                 z3="-3.324998"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.693423"
                                 y3="-4.895052"
                                 z3="-6.6833"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.913072"
                                 y3="-3.29288"
                                 z3="-1.386099"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.565285"
                                 y3="-4.228036"
                                 z3="-3.273756"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.489661"
                                 y3="-6.2907"
                                 z3="-0.436069"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.907961"
                                 y3="-3.718141"
                                 z3="-5.356369"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.483612"
                                 y3="-4.165959"
                                 z3="-4.072727"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.662152"
                                 y3="-7.157474"
                                 z3="-3.593288"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.00375"
                                 y3="-2.430907"
                                 z3="-2.53909"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.51679"
                                 y3="-2.61912"
                                 z3="-3.779196"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.932601"
                                 y3="-3.290594"
                                 z3="-4.224169"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.329334"
                                 y3="-0.983492"
                                 z3="-1.560624"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.390302"
                                 y3="-1.378112"
                                 z3="-2.110386"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.872493"
                                 y3="-6.586474"
                                 z3="-1.085047"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.880655"
                                 y3="-3.151408"
                                 z3="-1.532249"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.369788"
                                 y3="0.475715"
                                 z3="-2.148988"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.302861"
                                 y3="-8.02081"
                                 z3="-0.225472"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.606952"
                                 y3="-3.6854"
                                 z3="-6.036657"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.599409"
                                 y3="-0.746779"
                                 z3="-4.50823"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.019017"
                                 y3="-0.004519"
                                 z3="-4.581098"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.555868"
                                 y3="-7.493375"
                                 z3="-2.75632"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.402693"
                                 y3="-3.042651"
                                 z3="0.019212"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.786159"
                                 y3="-4.193509"
                                 z3="-7.288574"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.84738"
                                 y3="-5.257029"
                                 z3="0.032885"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.266525"
                                 y3="-2.746516"
                                 z3="-1.735927"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.136085"
                                 y3="-4.793461"
                                 z3="-0.535988"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.855102"
                                 y3="-3.889822"
                                 z3="0.020349"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.148876"
                                 y3="-4.910247"
                                 z3="-3.468492"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.300554"
                                 y3="-1.385014"
                                 z3="-4.180308"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.819066"
                                 y3="-7.446241"
                                 z3="-3.414623"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.444238"
                                 y3="-6.710249"
                                 z3="-5.217385"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
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                        </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">-11.82701883</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00158463</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">0.00039776</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">0.00158463</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039776</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245976</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">0.00077439</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="2.258387"
                                 y3="-2.825891"
                                 z3="-4.186391"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.257934"
                                 y3="-4.493349"
                                 z3="-2.241551"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.915223"
                                 y3="-1.999204"
                                 z3="-2.701384"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.117755"
                                 y3="-5.244572"
                                 z3="-2.010334"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.1111"
                                 y3="-5.235616"
                                 z3="-4.358525"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.244072"
                                 y3="-7.584751"
                                 z3="-4.820463"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.541756"
                                 y3="-6.022944"
                                 z3="-2.38222"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.345301"
                                 y3="-7.700509"
                                 z3="-4.630457"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.011134"
                                 y3="-8.530368"
                                 z3="-2.537154"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.428833"
                                 y3="-6.064043"
                                 z3="-2.504192"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.53511"
                                 y3="-4.226765"
                                 z3="-4.815926"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.100374"
                                 y3="-4.114694"
                                 z3="-1.595037"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.90854"
                                 y3="-3.400252"
                                 z3="-6.724704"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.14588"
                                 y3="-2.245491"
                                 z3="-5.963686"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.994178"
                                 y3="-0.785388"
                                 z3="-3.323868"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.695224"
                                 y3="-4.894496"
                                 z3="-6.683213"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.912716"
                                 y3="-3.29393"
                                 z3="-1.387558"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.565301"
                                 y3="-4.228265"
                                 z3="-3.273629"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.489104"
                                 y3="-6.291002"
                                 z3="-0.434376"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.907595"
                                 y3="-3.717753"
                                 z3="-5.35576"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.484143"
                                 y3="-4.166385"
                                 z3="-4.072502"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.663136"
                                 y3="-7.157627"
                                 z3="-3.593833"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.003533"
                                 y3="-2.430739"
                                 z3="-2.539595"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.516486"
                                 y3="-2.620294"
                                 z3="-3.780261"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.93169"
                                 y3="-3.291461"
                                 z3="-4.224983"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.330419"
                                 y3="-0.983428"
                                 z3="-1.563084"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.390573"
                                 y3="-1.377914"
                                 z3="-2.110311"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.872083"
                                 y3="-6.586614"
                                 z3="-1.083722"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.880587"
                                 y3="-3.152286"
                                 z3="-1.531683"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.370116"
                                 y3="0.476382"
                                 z3="-2.148427"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.301581"
                                 y3="-8.020333"
                                 z3="-0.22368"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.606864"
                                 y3="-3.684024"
                                 z3="-6.037203"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.599643"
                                 y3="-0.747309"
                                 z3="-4.507202"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.019617"
                                 y3="-0.004683"
                                 z3="-4.580759"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.555824"
                                 y3="-7.493259"
                                 z3="-2.754887"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.402761"
                                 y3="-3.041719"
                                 z3="0.018374"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.78615"
                                 y3="-4.191323"
                                 z3="-7.28895"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.847633"
                                 y3="-5.256101"
                                 z3="0.032834"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.266541"
                                 y3="-2.746364"
                                 z3="-1.736974"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.135365"
                                 y3="-4.793258"
                                 z3="-0.535946"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.854844"
                                 y3="-3.888515"
                                 z3="0.019991"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.149068"
                                 y3="-4.910599"
                                 z3="-3.467919"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.299548"
                                 y3="-1.386597"
                                 z3="-4.179136"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.81907"
                                 y3="-7.445926"
                                 z3="-3.413224"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.444097"
                                 y3="-6.710871"
                                 z3="-5.218803"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
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                        </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">-11.82701879</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126494</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">0.00032135</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">0.00126494</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032135</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00969505</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">0.00361392</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="2.254177"
                                 y3="-2.827549"
                                 z3="-4.185364"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.254102"
                                 y3="-4.494942"
                                 z3="-2.244149"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.916638"
                                 y3="-1.997281"
                                 z3="-2.699467"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.117826"
                                 y3="-5.248086"
                                 z3="-2.008885"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.11498"
                                 y3="-5.238012"
                                 z3="-4.357627"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.2491"
                                 y3="-7.58522"
                                 z3="-4.823831"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.541979"
                                 y3="-6.024944"
                                 z3="-2.383235"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.345676"
                                 y3="-7.697242"
                                 z3="-4.630076"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.019732"
                                 y3="-8.531521"
                                 z3="-2.543826"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.427097"
                                 y3="-6.06622"
                                 z3="-2.501731"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.534054"
                                 y3="-4.225255"
                                 z3="-4.816118"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.100927"
                                 y3="-4.115491"
                                 z3="-1.594694"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.911035"
                                 y3="-3.390557"
                                 z3="-6.727828"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.140797"
                                 y3="-2.249738"
                                 z3="-5.969992"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.994496"
                                 y3="-0.783986"
                                 z3="-3.318326"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.704906"
                                 y3="-4.896919"
                                 z3="-6.679139"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.912444"
                                 y3="-3.300113"
                                 z3="-1.391781"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.566439"
                                 y3="-4.228716"
                                 z3="-3.273299"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.484651"
                                 y3="-6.292621"
                                 z3="-0.4262"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.906429"
                                 y3="-3.716168"
                                 z3="-5.353349"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.483592"
                                 y3="-4.168612"
                                 z3="-4.069843"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.667204"
                                 y3="-7.156376"
                                 z3="-3.596388"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.003884"
                                 y3="-2.429198"
                                 z3="-2.542943"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.517211"
                                 y3="-2.626718"
                                 z3="-3.783848"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.926529"
                                 y3="-3.293082"
                                 z3="-4.228457"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.3348"
                                 y3="-0.985842"
                                 z3="-1.570432"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.392963"
                                 y3="-1.378348"
                                 z3="-2.106626"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.868463"
                                 y3="-6.58778"
                                 z3="-1.077754"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.880631"
                                 y3="-3.15303"
                                 z3="-1.532149"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.371842"
                                 y3="0.480082"
                                 z3="-2.14576"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.29317"
                                 y3="-8.017918"
                                 z3="-0.21505"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.606982"
                                 y3="-3.67578"
                                 z3="-6.040028"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.596829"
                                 y3="-0.745106"
                                 z3="-4.506616"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.017605"
                                 y3="-0.006476"
                                 z3="-4.57591"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.554578"
                                 y3="-7.494661"
                                 z3="-2.747061"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.403277"
                                 y3="-3.042346"
                                 z3="0.014317"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.786604"
                                 y3="-4.18275"
                                 z3="-7.290079"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.848532"
                                 y3="-5.250089"
                                 z3="0.032909"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.26772"
                                 y3="-2.748425"
                                 z3="-1.740556"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.133056"
                                 y3="-4.790725"
                                 z3="-0.536124"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.853996"
                                 y3="-3.888176"
                                 z3="0.017045"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.146019"
                                 y3="-4.913491"
                                 z3="-3.466007"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.294044"
                                 y3="-1.389162"
                                 z3="-4.183774"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.81962"
                                 y3="-7.444685"
                                 z3="-3.407225"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.443052"
                                 y3="-6.711257"
                                 z3="-5.225039"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2542,-2.8275,-4.1854;5.2541,-4.4949,-2.2441;.9166,-1.9973,-2.6995;1.1178,-5.2481,-2.0089;2.115,-5.238,-4.3576;3.2491,-7.5852,-4.8238;.542,-6.0249,-2.3832;.3457,-7.6972,-4.6301;2.0197,-8.5315,-2.5438;3.4271,-6.0662,-2.5017;4.5341,-4.2253,-4.8161;2.1009,-4.1155,-1.5947;2.911,-3.3906,-6.7278;.1408,-2.2497,-5.97;2.9945,-.784,-3.3183;.7049,-4.8969,-6.6791;7.9124,-3.3001,-1.3918;3.5664,-4.2287,-3.2733;6.4847,-6.2926,-.4262;.9064,-3.7162,-5.3533;-.4836,-4.1686,-4.0698;1.6672,-7.1564,-3.5964;4.0039,-2.4292,-2.5429;6.5172,-2.6267,-3.7838;5.9265,-3.2931,-4.2285;6.3348,-.9858,-1.5704;1.393,-1.3783,-2.1066;4.8685,-6.5878,-1.0778;1.8806,-3.153,-1.5321;3.3718,.4801,-2.1458;4.2932,-8.0179,-.215;3.607,-3.6758,-6.04;4.5968,-.7451,-4.5066;2.0176,-.0065,-4.5759;5.5546,-7.4947,-2.7471;5.4033,-3.0423,.0143;2.7866,-4.1828,-7.2901;3.8485,-5.2501,.0329;6.2677,-2.7484,-1.7406;3.1331,-4.7907,-.5361;4.854,-3.8882,.017;-.146,-4.9135,-3.466;5.294,-1.3892,-4.1838;4.8196,-7.4447,-3.4072;3.4431,-6.7113,-5.225;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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">-11.82697683</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145344</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">0.00027865</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">0.00145344</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027865</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315813</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">0.00083545</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="2.254516"
                                 y3="-2.827642"
                                 z3="-4.185649"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.254142"
                                 y3="-4.495103"
                                 z3="-2.244675"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.916799"
                                 y3="-1.997402"
                                 z3="-2.699849"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.118779"
                                 y3="-5.247712"
                                 z3="-2.008722"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.114575"
                                 y3="-5.237864"
                                 z3="-4.357604"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.250128"
                                 y3="-7.586212"
                                 z3="-4.822301"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.543104"
                                 y3="-6.025233"
                                 z3="-2.38207"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.346033"
                                 y3="-7.696409"
                                 z3="-4.62953"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.018617"
                                 y3="-8.532266"
                                 z3="-2.542833"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.426603"
                                 y3="-6.065857"
                                 z3="-2.501634"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.533923"
                                 y3="-4.225351"
                                 z3="-4.816582"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.100344"
                                 y3="-4.115506"
                                 z3="-1.593937"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.911105"
                                 y3="-3.391158"
                                 z3="-6.728197"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.141347"
                                 y3="-2.248582"
                                 z3="-5.968407"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.994918"
                                 y3="-0.78378"
                                 z3="-3.318788"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.7040"
                                 y3="-4.896024"
                                 z3="-6.67964"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.911393"
                                 y3="-3.298618"
                                 z3="-1.391566"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.566349"
                                 y3="-4.228809"
                                 z3="-3.273625"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.485193"
                                 y3="-6.294468"
                                 z3="-0.426929"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.906137"
                                 y3="-3.7161"
                                 z3="-5.35319"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.484616"
                                 y3="-4.168859"
                                 z3="-4.070182"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.66775"
                                 y3="-7.156736"
                                 z3="-3.595458"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.003323"
                                 y3="-2.429414"
                                 z3="-2.543542"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.516671"
                                 y3="-2.626524"
                                 z3="-3.783682"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.92647"
                                 y3="-3.293241"
                                 z3="-4.228445"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.333925"
                                 y3="-0.984534"
                                 z3="-1.571187"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.393127"
                                 y3="-1.378018"
                                 z3="-2.107488"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.868915"
                                 y3="-6.588181"
                                 z3="-1.079044"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.880356"
                                 y3="-3.153055"
                                 z3="-1.53143"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.371375"
                                 y3="0.48042"
                                 z3="-2.146167"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.292202"
                                 y3="-8.018209"
                                 z3="-0.217263"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.606958"
                                 y3="-3.676747"
                                 z3="-6.040412"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.598775"
                                 y3="-0.744864"
                                 z3="-4.505441"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.018741"
                                 y3="-0.006603"
                                 z3="-4.577009"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.554899"
                                 y3="-7.494499"
                                 z3="-2.748736"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.402299"
                                 y3="-3.041802"
                                 z3="0.013809"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.785741"
                                 y3="-4.183401"
                                 z3="-7.290179"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.849261"
                                 y3="-5.250578"
                                 z3="0.032796"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.266515"
                                 y3="-2.747173"
                                 z3="-1.740371"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.133527"
                                 y3="-4.791267"
                                 z3="-0.53565"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.852702"
                                 y3="-3.887694"
                                 z3="0.017137"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.146557"
                                 y3="-4.913299"
                                 z3="-3.466212"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.296148"
                                 y3="-1.387577"
                                 z3="-4.180616"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.819107"
                                 y3="-7.446117"
                                 z3="-3.408228"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.444846"
                                 y3="-6.712464"
                                 z3="-5.223588"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2545,-2.8276,-4.1856;5.2541,-4.4951,-2.2447;.9168,-1.9974,-2.6998;1.1188,-5.2477,-2.0087;2.1146,-5.2379,-4.3576;3.2501,-7.5862,-4.8223;.5431,-6.0252,-2.3821;.346,-7.6964,-4.6295;2.0186,-8.5323,-2.5428;3.4266,-6.0659,-2.5016;4.5339,-4.2254,-4.8166;2.1003,-4.1155,-1.5939;2.9111,-3.3912,-6.7282;.1413,-2.2486,-5.9684;2.9949,-.7838,-3.3188;.704,-4.896,-6.6796;7.9114,-3.2986,-1.3916;3.5663,-4.2288,-3.2736;6.4852,-6.2945,-.4269;.9061,-3.7161,-5.3532;-.4846,-4.1689,-4.0702;1.6678,-7.1567,-3.5955;4.0033,-2.4294,-2.5435;6.5167,-2.6265,-3.7837;5.9265,-3.2932,-4.2284;6.3339,-.9845,-1.5712;1.3931,-1.378,-2.1075;4.8689,-6.5882,-1.079;1.8804,-3.1531,-1.5314;3.3714,.4804,-2.1462;4.2922,-8.0182,-.2173;3.607,-3.6767,-6.0404;4.5988,-.7449,-4.5054;2.0187,-.0066,-4.577;5.5549,-7.4945,-2.7487;5.4023,-3.0418,.0138;2.7857,-4.1834,-7.2902;3.8493,-5.2506,.0328;6.2665,-2.7472,-1.7404;3.1335,-4.7913,-.5356;4.8527,-3.8877,.0171;-.1466,-4.9133,-3.4662;5.2961,-1.3876,-4.1806;4.8191,-7.4461,-3.4082;3.4448,-6.7125,-5.2236;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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">-11.82698512</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00136831</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">0.00023990</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">0.00136831</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023990</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00357377</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">0.00124864</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="2.255104"
                                 y3="-2.82799"
                                 z3="-4.186559"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.254359"
                                 y3="-4.495266"
                                 z3="-2.244903"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.915743"
                                 y3="-1.996051"
                                 z3="-2.699613"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.119633"
                                 y3="-5.247124"
                                 z3="-2.007993"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.114816"
                                 y3="-5.238222"
                                 z3="-4.357787"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.252607"
                                 y3="-7.587297"
                                 z3="-4.819863"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.544444"
                                 y3="-6.025563"
                                 z3="-2.380496"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.346948"
                                 y3="-7.693832"
                                 z3="-4.629307"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.017222"
                                 y3="-8.534009"
                                 z3="-2.542798"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.425819"
                                 y3="-6.065165"
                                 z3="-2.501094"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.534147"
                                 y3="-4.22499"
                                 z3="-4.817516"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.099583"
                                 y3="-4.114202"
                                 z3="-1.593788"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.9108"
                                 y3="-3.392633"
                                 z3="-6.730005"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.141147"
                                 y3="-2.248347"
                                 z3="-5.966983"/>
                           <atom elementType="Mo"
                                 id="a15"
                                 x3="2.995518"
                                 y3="-0.783094"
                                 z3="-3.319028"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.702038"
                                 y3="-4.896246"
                                 z3="-6.678613"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="7.910259"
                                 y3="-3.296245"
                                 z3="-1.389494"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.566729"
                                 y3="-4.229007"
                                 z3="-3.274158"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.485657"
                                 y3="-6.296573"
                                 z3="-0.428007"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="0.905454"
                                 y3="-3.71632"
                                 z3="-5.352338"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.485054"
                                 y3="-4.169093"
                                 z3="-4.069109"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.668842"
                                 y3="-7.156776"
                                 z3="-3.594141"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.003178"
                                 y3="-2.429354"
                                 z3="-2.544642"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.517601"
                                 y3="-2.626256"
                                 z3="-3.782482"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.928414"
                                 y3="-3.293291"
                                 z3="-4.228322"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="6.331295"
                                 y3="-0.982915"
                                 z3="-1.569377"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.393216"
                                 y3="-1.376706"
                                 z3="-2.108198"/>
                           <atom elementType="Mo"
                                 id="a28"
                                 x3="4.869388"
                                 y3="-6.589087"
                                 z3="-1.080852"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.880077"
                                 y3="-3.151688"
                                 z3="-1.532156"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.371953"
                                 y3="0.481105"
                                 z3="-2.146624"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.291357"
                                 y3="-8.019495"
                                 z3="-0.220837"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.606469"
                                 y3="-3.678148"
                                 z3="-6.041907"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="4.599799"
                                 y3="-0.744251"
                                 z3="-4.50579"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.020962"
                                 y3="-0.005049"
                                 z3="-4.57765"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.554179"
                                 y3="-7.494623"
                                 z3="-2.751072"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.400118"
                                 y3="-3.041632"
                                 z3="0.012677"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.783841"
                                 y3="-4.185525"
                                 z3="-7.290693"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.84951"
                                 y3="-5.252113"
                                 z3="0.033365"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="6.26536"
                                 y3="-2.745518"
                                 z3="-1.739965"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.134468"
                                 y3="-4.792253"
                                 z3="-0.534603"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.851139"
                                 y3="-3.88828"
                                 z3="0.016354"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.146559"
                                 y3="-4.913386"
                                 z3="-3.46546"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.297587"
                                 y3="-1.385212"
                                 z3="-4.178875"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.817226"
                                 y3="-7.44875"
                                 z3="-3.40973"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.448073"
                                 y3="-6.71406"
                                 z3="-5.221881"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="H12Mo6O27"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1007.6238000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2551,-2.828,-4.1866;5.2544,-4.4953,-2.2449;.9157,-1.9961,-2.6996;1.1196,-5.2471,-2.008;2.1148,-5.2382,-4.3578;3.2526,-7.5873,-4.8199;.5444,-6.0256,-2.3805;.3469,-7.6938,-4.6293;2.0172,-8.534,-2.5428;3.4258,-6.0652,-2.5011;4.5341,-4.225,-4.8175;2.0996,-4.1142,-1.5938;2.9108,-3.3926,-6.73;.1411,-2.2483,-5.967;2.9955,-.7831,-3.319;.702,-4.8962,-6.6786;7.9103,-3.2962,-1.3895;3.5667,-4.229,-3.2742;6.4857,-6.2966,-.428;.9055,-3.7163,-5.3523;-.4851,-4.1691,-4.0691;1.6688,-7.1568,-3.5941;4.0032,-2.4294,-2.5446;6.5176,-2.6263,-3.7825;5.9284,-3.2933,-4.2283;6.3313,-.9829,-1.5694;1.3932,-1.3767,-2.1082;4.8694,-6.5891,-1.0809;1.8801,-3.1517,-1.5322;3.372,.4811,-2.1466;4.2914,-8.0195,-.2208;3.6065,-3.6781,-6.0419;4.5998,-.7443,-4.5058;2.021,-.005,-4.5777;5.5542,-7.4946,-2.7511;5.4001,-3.0416,.0127;2.7838,-4.1855,-7.2907;3.8495,-5.2521,.0334;6.2654,-2.7455,-1.74;3.1345,-4.7923,-.5346;4.8511,-3.8883,.0164;-.1466,-4.9134,-3.4655;5.2976,-1.3852,-4.1789;4.8172,-7.4488,-3.4097;3.4481,-6.7141,-5.2219;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.82699899</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099972</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">0.00019134</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">0.00099972</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00019134</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125492</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">0.00046128</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-6</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O H H O O O O O O O O O O Mo O O Mo O Mo O Mo O O H O O Mo H O O H O O O O H O Mo H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="45">15.99491400 15.99491400 1.00782500 1.00782500 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 1.00782500 15.99491400 15.99491400 97.90540600 1.00782500 15.99491400 15.99491400 1.00782500 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 15.99491400 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">23179.1014 23853.6893 40186.4815</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">46.674</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">38.338</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">139.174</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">224.186</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">152.483</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">154.261</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">142.360</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">148.321</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">5.615017</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="129">-165.633 -117.268 -110.260 -104.785 -94.136 -67.996 -52.810 -38.515 39.318 65.154 67.410 73.167 86.410 101.189 103.245 113.474 118.466 124.529 127.225 134.214 141.976 152.053 154.661 159.416 168.842 173.790 176.281 191.570 197.043 201.890 204.035 204.933 216.051 219.609 224.238 230.502 231.964 239.012 244.247 246.629 247.522 252.823 259.666 260.703 269.923 272.184 274.652 277.002 284.029 288.045 294.133 296.313 305.129 306.801 315.651 318.825 325.502 337.725 344.311 355.779 366.403 368.403 388.936 402.807 408.302 426.500 444.878 455.905 462.425 471.915 475.896 479.631 491.497 501.060 509.501 519.532 525.018 532.000 535.647 545.740 558.462 568.639 601.454 603.863 619.678 638.374 647.383 662.138 723.130 762.619 782.742 792.173 808.570 822.760 838.462 848.142 852.231 854.640 864.201 865.011 867.900 878.152 884.683 897.036 902.026 906.004 945.832 955.588 981.624 995.977 1021.669 1042.195 1062.312 1121.569 1154.187 1207.708 1581.861 2514.345 2779.930 2847.238 2902.020 3015.481 3148.816 3262.515 3404.542 3418.959 3592.878 3600.435 3636.933</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O H H O O O O O O O O O O Mo O O Mo O Mo O Mo O O H O O Mo H O O H O O O O H O Mo H H H H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="17415">-0.002 0.033 -0.077 0.018 -0.025 -0.036 -0.047 0.022 -0.084 -0.012 0.036 -0.044 -0.010 -0.000 -0.002 -0.008 -0.021 0.026 -0.012 0.016 -0.023 -0.002 -0.036 0.027 -0.013 0.024 0.053 0.005 -0.003 0.008 -0.015 -0.045 -0.033 -0.023 0.013 -0.058 0.039 -0.044 -0.059 0.036 -0.033 -0.102 0.011 0.022 0.068 0.102 -0.086 -0.050 0.005 0.000 -0.082 0.000 -0.008 -0.020 -0.035 0.065 0.053 0.024 -0.033 -0.067 -0.037 -0.006 -0.114 -0.007 -0.005 0.016 0.016 -0.060 -0.028 -0.073 0.006 -0.097 -0.050 -0.034 -0.068 0.041 -0.009 -0.103 0.001 -0.111 0.016 -0.021 0.035 0.035 -0.045 0.019 -0.110 0.150 -0.307 0.387 -0.028 0.056 0.070 0.025 -0.048 -0.044 -0.102 0.003 -0.047 -0.134 0.436 0.461 0.020 -0.054 0.106 0.042 0.047 -0.053 0.010 -0.059 -0.031 -0.017 0.094 0.003 0.000 -0.004 -0.066 -0.019 0.063 -0.014 0.012 0.062 -0.030 -0.046 0.014 -0.090 -0.095 -0.037 -0.113 0.042 -0.062 0.082 0.018 -0.024 0.031 -0.075 0.017 -0.024 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                            units="nonsi2:1e-40.esu2.cm2">284.803455 19.555890 833.189048 344.474673 1201.870271 636.696132 259.134854 176.252093 1040.276234 401.836798 1179.719106 153.697940 49.093437 872.520249 930.522502 188.433880 574.070531 792.525517 1439.498668 415.654502 1305.709318 408.262043 1119.045133 573.823291 1792.864879 844.679080 224.937622 1230.451419 546.321379 7398.915126 2363.795415 3254.539222 4297.777527 1280.824824 689.124167 895.197652 1168.742922 314.805011 619.351128 1208.785676 1600.900657 1763.385443 2222.347772 983.286395 418.828340 557.728286 1729.780134 1374.612849 957.943785 29.731438 652.910762 1779.194198 863.490017 624.784501 1180.049275 1411.572324 1115.107432 772.349368 359.295385 643.193339 2389.495143 1707.432954 3060.549283 1248.173033 1583.844371 7421.126587 2388.237222 2632.706049 8914.031289 4999.891061 2488.998299 3177.532863 7914.054243 961.782548 2726.858225 2484.962187 2278.175119 2090.310310 3927.856971 7707.209654 7385.924504 3594.315093 2633.512368 99.127487 2269.138453 1413.730359 199.754404 551.058355 2847.440369 322.553222 27.211312 755.688963 1842.416542 978.740654 2756.458191 2963.068369 967.332980 1949.139932 1117.222192 974.812588 867.812308 1200.135185 1246.803783 774.054205 620.434885 1660.479248 541.015691 1548.675844 319.977856 219.899958 2570.495128 243.329039 520.773240 934.070263 433.955444 511.357828 194.173473 4002.501298 2650.096303 2612.945438 3267.147034 2915.922507 1534.673223 1147.106379 550.923811 614.210229 73.296846 104.345821 118.296933</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="129"
                            units="nonsi2:km.mole-1">-11.824186 -0.574825 -23.027039 -9.047644 -28.359057 -10.851649 -3.430200 -1.701526 10.252098 6.562506 19.933468 2.818787 1.063321 22.130245 24.081000 5.359627 17.046541 24.737860 45.905034 13.983300 46.466517 15.560139 43.381701 22.929193 75.876295 36.795519 9.939053 59.084102 26.982827 374.422335 120.890572 167.178533 232.744370 70.504524 38.733288 51.721634 67.954319 18.859878 37.917896 74.726087 99.324479 111.748347 144.645707 64.254608 28.337012 38.050776 119.083353 95.442423 68.199414 2.146615 48.136646 132.145615 66.041743 48.046914 93.365404 112.806348 90.980542 65.381564 31.008482 57.358794 219.453735 157.668382 298.369954 126.022904 162.095878 793.353660 266.315435 300.853255 1033.221108 591.428153 296.902949 382.010353 974.985087 120.793912 348.245845 323.601276 299.805298 278.740598 527.366780 1054.292700 1033.895547 512.307955 397.023021 15.004119 352.456204 226.214138 32.414242 91.458488 516.118183 61.657635 5.338832 150.051797 373.407966 201.845526 579.312125 629.924211 206.638516 417.546060 242.009593 211.359020 188.787711 264.166763 276.480153 174.044050 140.279197 377.087027 128.263168 370.944789 78.730509 54.897487 658.271500 63.565431 138.668777 262.593324 125.545013 154.797888 76.990350 2522.518748 1846.602889 1864.799510 2376.551399 2203.995369 1211.270692 938.067982 470.141171 526.367380 66.009407 94.169019 107.841723</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="8"
                               units="nonsi:cm-1">-165.633 -117.268 -110.260 -104.785 -94.136 -67.996 -52.810 -38.515</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="8"
                               units="nonsi:cm-1">108.202 90.618 101.137 95.098 100.878 101.093 100.894 87.756</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="8"
                               units="nonsi:hartree">-0.028 0.035 -0.006 0.026 0.092 -0.060 -0.005 0.005</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="8"
                               units="nonsi:hartree">-0.156 0.018 -0.117 -0.094 0.088 0.007 -0.052 -0.007</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="8"
                               units="nonsi:hartree">0.006 0.023 -0.084 -0.003 0.103 0.072 0.029 0.043</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="8"
                               units="nonsi2:km.mol-1">24.502 2.012 20.374 9.335 26.076 8.638 3.514 1.859</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="8"
                               units="nonsi:hartree">0.01137097 0.01070920 0.01092785 0.01036492 0.01130053 0.01512108 0.01005401 0.01234408</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="8"
                               units="nonsi:hartree">25.664476 34.461712 28.230323 30.285097 29.343579 39.097375 26.098339 42.355130</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">23179.1014 23853.6893 40186.4815</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">46.674</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">38.338</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">167.123</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">252.135</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">157.312</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">159.089</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">157.962</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">163.924</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.255104"
                        y3="-2.82799"
                        z3="-4.186559"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.254359"
                        y3="-4.495266"
                        z3="-2.244903"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.915743"
                        y3="-1.996051"
                        z3="-2.699613"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.119633"
                        y3="-5.247124"
                        z3="-2.007993"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.114816"
                        y3="-5.238222"
                        z3="-4.357787"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.252607"
                        y3="-7.587297"
                        z3="-4.819863"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.544444"
                        y3="-6.025563"
                        z3="-2.380496"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.346948"
                        y3="-7.693832"
                        z3="-4.629307"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.017222"
                        y3="-8.534009"
                        z3="-2.542798"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.425819"
                        y3="-6.065165"
                        z3="-2.501094"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.534147"
                        y3="-4.22499"
                        z3="-4.817516"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.099583"
                        y3="-4.114202"
                        z3="-1.593788"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.9108"
                        y3="-3.392633"
                        z3="-6.730005"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.141147"
                        y3="-2.248347"
                        z3="-5.966983"/>
                  <atom elementType="Mo"
                        id="a15"
                        x3="2.995518"
                        y3="-0.783094"
                        z3="-3.319028"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.702038"
                        y3="-4.896246"
                        z3="-6.678613"/>
                  <atom elementType="O"
                        id="a17"
                        x3="7.910259"
                        y3="-3.296245"
                        z3="-1.389494"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="3.566729"
                        y3="-4.229007"
                        z3="-3.274158"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.485657"
                        y3="-6.296573"
                        z3="-0.428007"/>
                  <atom elementType="Mo"
                        id="a20"
                        x3="0.905454"
                        y3="-3.71632"
                        z3="-5.352338"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-0.485054"
                        y3="-4.169093"
                        z3="-4.069109"/>
                  <atom elementType="Mo"
                        id="a22"
                        x3="1.668842"
                        y3="-7.156776"
                        z3="-3.594141"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.003178"
                        y3="-2.429354"
                        z3="-2.544642"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.517601"
                        y3="-2.626256"
                        z3="-3.782482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.928414"
                        y3="-3.293291"
                        z3="-4.228322"/>
                  <atom elementType="O"
                        id="a26"
                        x3="6.331295"
                        y3="-0.982915"
                        z3="-1.569377"/>
                  <atom elementType="O"
                        id="a27"
                        x3="1.393216"
                        y3="-1.376706"
                        z3="-2.108198"/>
                  <atom elementType="Mo"
                        id="a28"
                        x3="4.869388"
                        y3="-6.589087"
                        z3="-1.080852"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.880077"
                        y3="-3.151688"
                        z3="-1.532156"/>
                  <atom elementType="O"
                        id="a30"
                        x3="3.371953"
                        y3="0.481105"
                        z3="-2.146624"/>
                  <atom elementType="O"
                        id="a31"
                        x3="4.291357"
                        y3="-8.019495"
                        z3="-0.220837"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.606469"
                        y3="-3.678148"
                        z3="-6.041907"/>
                  <atom elementType="O"
                        id="a33"
                        x3="4.599799"
                        y3="-0.744251"
                        z3="-4.50579"/>
                  <atom elementType="O"
                        id="a34"
                        x3="2.020962"
                        y3="-0.005049"
                        z3="-4.57765"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.554179"
                        y3="-7.494623"
                        z3="-2.751072"/>
                  <atom elementType="O"
                        id="a36"
                        x3="5.400118"
                        y3="-3.041632"
                        z3="0.012677"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.783841"
                        y3="-4.185525"
                        z3="-7.290693"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.84951"
                        y3="-5.252113"
                        z3="0.033365"/>
                  <atom elementType="Mo"
                        id="a39"
                        x3="6.26536"
                        y3="-2.745518"
                        z3="-1.739965"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.134468"
                        y3="-4.792253"
                        z3="-0.534603"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.851139"
                        y3="-3.88828"
                        z3="0.016354"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.146559"
                        y3="-4.913386"
                        z3="-3.46546"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.297587"
                        y3="-1.385212"
                        z3="-4.178875"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.817226"
                        y3="-7.44875"
                        z3="-3.40973"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.448073"
                        y3="-6.71406"
                        z3="-5.221881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
               </bondArray>
               <formula concise="H12Mo6O27"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1007.6238000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/6Mo.11H2O.16O/h;;;;;;11*1H2;;;;;;;;;;;;;;;;/q2*+1;4*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-10/rH10Mo6O26.H2O/c7-1(8,9,10)28-6(26,27,29-2(11,12,13)14,30-3(15,16,17)18)31-5(23,24,25)32(6)4(19,20,21)22;/h7-8,11-12,15-16,19-20,23,26H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;20;15;22;28;39;13;27;7;6;12;21;24;33;35;36;38;1;2;5;8;9;10;11;14;16;17;19;23;26;30;31;34/rA:45nOOHHO3OOO1O1OO1OOO1MoO1O1MoO1MoOMoOOHO1OMoHO1O1HOO1OOHOMoHHHHHH/rB:;;;;;s4;;;;;;;;;;;s1s2s5s10s11s12;;s1s5s14s16;s20;s5s6s7s8s9;s15s18;;s24;;s3s15;s10s19;s12;s15;s28;s13;s15;s15;s28;;s13;s28;s2s17s24s26s36;s38;s36;s21;s33;s35;s6;/rC:2.2551,-2.828,-4.1866;5.2544,-4.4953,-2.2449;.9157,-1.9961,-2.6996;1.1196,-5.2471,-2.008;2.1148,-5.2382,-4.3578;3.2526,-7.5873,-4.8199;.5444,-6.0256,-2.3805;.3469,-7.6938,-4.6293;2.0172,-8.534,-2.5428;3.4258,-6.0652,-2.5011;4.5341,-4.225,-4.8175;2.0996,-4.1142,-1.5938;2.9108,-3.3926,-6.73;.1411,-2.2483,-5.967;2.9955,-.7831,-3.319;.702,-4.8962,-6.6786;7.9103,-3.2962,-1.3895;3.5667,-4.229,-3.2742;6.4857,-6.2966,-.428;.9055,-3.7163,-5.3523;-.4851,-4.1691,-4.0691;1.6688,-7.1568,-3.5941;4.0032,-2.4294,-2.5446;6.5176,-2.6263,-3.7825;5.9284,-3.2933,-4.2283;6.3313,-.9829,-1.5694;1.3932,-1.3767,-2.1082;4.8694,-6.5891,-1.0809;1.8801,-3.1517,-1.5322;3.372,.4811,-2.1466;4.2914,-8.0195,-.2208;3.6065,-3.6781,-6.0419;4.5998,-.7443,-4.5058;2.021,-.005,-4.5777;5.5542,-7.4946,-2.7511;5.4001,-3.0416,.0127;2.7838,-4.1855,-7.2907;3.8495,-5.2521,.0334;6.2654,-2.7455,-1.74;3.1345,-4.7923,-.5346;4.8511,-3.8883,.0164;-.1466,-4.9134,-3.4655;5.2976,-1.3852,-4.1789;4.8172,-7.4488,-3.4097;3.4481,-6.7141,-5.2219;/R:/0/N:15,28,39,22,20,18,27,33,30,34,35,38,19,31,24,36,17,26,6,7,8,9,21,14,16,12,11,23,10,2,1,5;13/E:(1,2,3)(7,8,11,12,15,16)(9,10,13,14,17,18)(19,20)(21,22)(24,25)(28,29,30);/CRV:6.7,9.1,10.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,25.1,27.1,32.3;</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">99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</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">-5.973 -5.939 -5.872 -5.801 -5.739 -5.614 -5.554 -5.496 -5.451 -5.366 -3.026 -2.820 -2.791 -2.605 -2.558 -2.473 -2.447 -2.414 -2.290 -2.231</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">0.00000000029966</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00020311592494</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00014781957316</scalar>
               </module>
               <module cmlx:templateRef="qtaim" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="atoms">
                     <array dataType="xsd:integer" dictRef="a:id" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">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 1 1 1 1 1 1 1 1 1 1 1 1 42 42 42 42 42 42</array>
                     <array dataType="xsd:double" dictRef="x:coords" size="135">2.255103 -2.827990 -4.186559 5.254359 -4.495265 -2.244903 2.114816 -5.238222 -4.357787 3.252607 -7.587297 -4.819863 0.544444 -6.025563 -2.380496 0.346948 -7.693831 -4.629307 2.017222 -8.534009 -2.542798 3.425819 -6.065165 -2.501094 4.534146 -4.224990 -4.817515 2.099583 -4.114202 -1.593788 2.910800 -3.392633 -6.730004 0.141147 -2.248347 -5.966983 0.702038 -4.896246 -6.678612 7.910259 -3.296245 -1.389494 6.485656 -6.296573 -0.428007 -0.485054 -4.169093 -4.069108 4.003177 -2.429354 -2.544642 6.517601 -2.626256 -3.782482 6.331294 -0.982915 -1.569377 1.393216 -1.376706 -2.108198 3.371953 0.481105 -2.146624 4.291357 -8.019495 -0.220837 4.599799 -0.744251 -4.505790 2.020962 -0.005049 -4.577650 5.554178 -7.494623 -2.751072 5.400118 -3.041632 0.012677 3.849510 -5.252113 0.033365 0.915743 -1.996050 -2.699613 1.119633 -5.247123 -2.007993 5.928413 -3.293291 -4.228322 1.880077 -3.151688 -1.532156 3.606468 -3.678148 -6.041906 2.783841 -4.185525 -7.290693 3.134468 -4.792253 -0.534603 4.851139 -3.888280 0.016354 -0.146559 -4.913386 -3.465460 5.297587 -1.385212 -4.178875 4.817226 -7.448749 -3.409730 3.448073 -6.714060 -5.221880 2.995518 -0.783094 -3.319028 3.566729 -4.229006 -3.274158 0.905454 -3.716320 -5.352338 1.668842 -7.156776 -3.594141 4.869388 -6.589087 -1.080852 6.265360 -2.745518 -1.739965</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">2.255103</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.827990</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.186559</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190872E+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">5.254359</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.495265</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.244903</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191029E+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">2.114816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.238222</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.357787</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190229E+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">3.252607</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.587297</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.819863</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188145E+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">0.544444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.025563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.380496</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187963E+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">0.346948</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.693831</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.629307</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193715E+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">2.017222</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-8.534009</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.542798</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193842E+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">3.425819</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.065165</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.501094</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190737E+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">4.534146</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.224990</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.817515</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192725E+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">2.099583</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.114202</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.593788</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187357E+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">2.910800</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.392633</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.730004</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3186370E+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">0.141147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.248347</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.966983</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193939E+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">0.702038</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.896246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.678612</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193269E+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">7.910259</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.296245</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.389494</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193319E+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">6.485656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.296573</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.428007</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193806E+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">-0.485054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.169093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.069108</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188044E+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">4.003177</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.429354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.544642</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191084E+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">6.517601</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.626256</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.782482</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187551E+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">6.331294</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.982915</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.569377</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193675E+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">1.393216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.376706</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.108198</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188129E+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">3.371953</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.481105</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.146624</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193552E+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">4.291357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-8.019495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.220837</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193474E+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">4.599799</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.744251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.505790</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187765E+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">2.020962</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.005049</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.577650</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193666E+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">5.554178</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.494623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.751072</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187753E+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">5.400118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.041632</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.012677</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187631E+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">3.849510</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.252113</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.033365</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187664E+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">0.915743</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.996050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.699613</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4738538E+00</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">1.119633</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.247123</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.007993</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4054309E+00</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">5.928413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.293291</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.228322</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4514128E+00</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">1.880077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.151688</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.532156</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4574445E+00</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">3.606468</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.678148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.041906</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4204767E+00</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">2.783841</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.185525</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-7.290693</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4708085E+00</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">3.134468</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.792253</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.534603</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4185873E+00</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">4.851139</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.888280</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.016354</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4329032E+00</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">-0.146559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.913386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.465460</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4240878E+00</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">5.297587</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.385212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.178875</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4411275E+00</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">4.817226</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.448749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.409730</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4560405E+00</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">3.448073</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.714060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.221880</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4707102E+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">2.995518</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.783094</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.319028</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">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">3.566729</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.229006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.274158</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242811E+06</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">0.905454</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.716320</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.352338</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242818E+06</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">1.668842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.156776</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.594141</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">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">4.869388</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.589087</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.080852</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">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">6.265360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.745518</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.739965</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">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">1.990552</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.277761</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.723273</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1156812E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1336484E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7887571E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9706998E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4709503E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5136101E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1284025E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1118524E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7938727E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6742494E+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">0.1025909E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7677926E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2581163E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1932274E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4396688E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2245873E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2122964E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1933480E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4394841E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1057895E+02</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.085597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.278372</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.118463</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4805151E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3506127E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2907229E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4079988E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3470150E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1180969E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2952422E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9071083E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3705838E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8849701E-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">0.3791815E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4631207E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8393922E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1290212E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2307455E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1116905E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6278083E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6620840E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5591494E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1779054E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.961814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.442713</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.148588</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2105741E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7322424E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6106227E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3885781E-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">0.8585246E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2146311E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2538738E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5982306E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1646358E-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">0.3570856E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4995401E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1424545E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9252483E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1242875E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9991738E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1906499E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2599876E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7444419E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5240883E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.975823</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.843681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.642036</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1008101E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1009859E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6601436E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6762542E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3559571E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4283448E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1070862E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1189297E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7568204E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1232080E+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">0.8489831E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6271041E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2218790E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1608386E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3717225E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1952251E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4501061E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3321315E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4326846E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4337314E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.707134</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.543243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.760927</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2859274E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5358670E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2176028E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4896359E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7694236E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9220827E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2305207E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3004350E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1998034E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7956934E-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">0.2304451E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2303696E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7553633E-05</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6457425E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1271250E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7355676E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4083017E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3690419E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5079587E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1801530E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">1.324483</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.458955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.042373</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5046469E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6546681E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5108773E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2856195E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2932852E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1982124E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4955311E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3958897E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5161726E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1860549E+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">0.3729840E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2504369E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1225471E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6392959E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1489131E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9211002E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5060441E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2803593E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4293080E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1820198E+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">2.518444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.541124</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.116792</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1089923E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2672837E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1882954E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1371516E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1310529E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4508804E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1127201E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1459698E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8188638E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1338406E+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">0.9053046E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6834083E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2218963E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1784759E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4089952E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2120269E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5126202E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3812512E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4363766E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4136141E+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">1.132349</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.198797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.222236</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5286252E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1110445E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6453961E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6792078E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5960110E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1946458E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4866146E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6623723E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5679122E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5286327E+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">0.3704688E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2543230E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1161458E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6801148E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1592521E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1127555E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8794889E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4749775E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4270680E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1282057E+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">3.049993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.248697</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.416438</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3256716E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4752320E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3054740E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1474515E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3328501E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1303019E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3257548E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1862674E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1756422E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2000863E+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">0.3125303E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2993059E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1322444E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7681127E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1476769E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8251309E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1406027E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1323288E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5201306E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5868529E+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">2.799408</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.759981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.830846</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1030887E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2440479E-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">-0.2081668E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6245005E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3612585E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9031464E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4704980E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4323279E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6953992E-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">0.1252857E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1602567E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3497102E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3569984E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5512530E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3552870E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1013513E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1268204E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6476127E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3505501E+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">2.073304</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.516753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.285832</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1293021E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2368393E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4205282E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1834320E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1437955E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5819777E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1454944E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2859426E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8434310E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1508314E+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">0.1174487E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8940298E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2804572E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2241434E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5026793E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2989902E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8842476E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6657219E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4458973E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3381296E+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">2.282210</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.047910</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.194526</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3807222E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6627182E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5512951E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4909538E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3644979E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1546642E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3866605E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3608773E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1919716E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1326614E+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">0.3814868E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3763130E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5173747E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9459381E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1767023E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1077642E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2620659E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2553451E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5353286E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4112104E+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">1.812889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.060893</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.844438</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1188838E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4907676E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3530894E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4576844E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1735832E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5093124E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1273281E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1763431E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8378512E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1269234E+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">0.1026657E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7800336E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2466237E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2003928E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4544188E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2423772E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5297495E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4064595E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4409870E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4575317E+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">2.204915</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.039745</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.255089</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3808513E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9431817E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5215012E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7828956E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6857579E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1563108E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3907771E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3842761E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1900567E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2015263E+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">0.3843010E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3778250E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6476015E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9463657E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1767711E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1101228E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2863009E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2792924E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5353622E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3846399E+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">2.090713</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.028232</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.348440</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3804757E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1114375E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1301043E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1102634E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9540979E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1560636E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3901590E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3589952E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1900450E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9260250E+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">0.3836856E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3772123E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6473388E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9451216E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1765710E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1084208E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2590960E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2523376E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5352642E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4184582E+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">2.811351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.562978</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.872132</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5649292E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2278289E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1682356E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4095396E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1480728E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1282574E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3206435E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1317114E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4468765E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5082186E-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">0.4525757E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5845079E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1319322E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1600947E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2776802E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1290100E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7411605E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8208383E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5765436E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1740649E+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">2.797220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.152776</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.412038</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6986834E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3816875E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2289835E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6071532E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3053113E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2680652E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6701630E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2113423E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3046773E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5438128E-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">0.7870811E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9039992E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1169181E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2125326E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3539471E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2395128E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7827896E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8976776E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6004643E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3059734E+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">2.576070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.588024</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.027211</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5174360E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1439089E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7632783E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1058181E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6071532E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2128595E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5321487E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1148811E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2326026E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7029306E-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">0.5610644E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5899801E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2891571E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1424056E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2511478E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1774839E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6475230E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6893447E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5670193E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2740966E+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">0.783825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.160038</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.709580</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1370987E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1324469E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1101143E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3283100E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1283086E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5675680E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1418920E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2926605E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9534936E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1615890E+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">0.1171435E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9239503E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2474848E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2423426E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5390672E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2937564E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8213725E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6301433E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4495592E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3576409E+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">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.553691</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.014124</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.411971</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3268145E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2210163E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7032569E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2037086E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4904389E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1306838E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3267095E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1767124E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1761544E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1844114E+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">0.3137252E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3007409E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1298429E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7717089E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1482731E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8200103E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1260719E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1187542E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5204645E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6504307E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</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">3.516591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.659383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.930385</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9840663E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7750937E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4232031E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4926615E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4230297E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3912627E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9781567E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4767163E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3694185E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4302380E-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">0.1254353E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1530550E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2761964E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3355451E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5228633E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3797751E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1093129E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1353333E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6417453E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3474202E+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">3.848409</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.783520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.929441</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1203829E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1064410E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8951173E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1560634E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5544176E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4706352E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1176588E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7387118E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4297377E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1261027E+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">0.1627099E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2077610E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4505111E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4390071E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6575530E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4800624E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1274549E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1641660E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6676375E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3766528E+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">4.120126</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.301407</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.827195</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9612606E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3737353E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2151057E-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">0.3053113E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3725721E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9314303E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4425141E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3730824E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3663277E-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">0.1200121E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1468811E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2686903E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3252170E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5090986E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3598938E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1050248E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1294566E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6388095E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3426751E+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">3.258141</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.785243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.664866</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4855225E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4867457E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9486769E-19</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3916680E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2888382E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1758778E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4396946E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3091863E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5454450E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1840182E+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">0.3331013E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2265079E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1065933E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6071987E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1406879E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7873573E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4071403E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2251174E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4315928E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1933872E+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">5.060430</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.504300</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.677558</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4213241E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5039663E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1040834E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3122502E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3816392E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1712870E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4282174E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6976501E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2052340E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4999011E-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">0.4319529E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4356884E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3735487E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1082780E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1984836E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1356011E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5203300E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5245257E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5455261E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2606060E+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">4.321779</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.878666</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.518884</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1150275E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4251453E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1873501E-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">0.2289835E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4370774E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1092694E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6508720E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4289344E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8134598E-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">0.1509619E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1926544E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4169252E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4131622E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6244029E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4412411E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1199653E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1533165E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6616917E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3678073E+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">3.191031</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.142121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.427287</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1569627E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1630780E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6200281E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1433349E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4695951E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7024527E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1756132E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4228359E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9652875E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1536313E+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">0.1453283E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1150435E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3028486E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2902553E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6327817E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3740790E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9685806E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7712216E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4586974E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3862136E+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">4.813000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.411971</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.962020</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4655443E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3051452E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2979530E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4536483E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4774564E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1656118E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4140295E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4360527E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5400785E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1108213E+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">0.3132878E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2125460E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1007418E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5741161E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1321154E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8991996E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6768261E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3534446E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4345566E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1328553E+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">5.435246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.596006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.403414</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3874328E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2842791E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8626184E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6534012E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2628767E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1158144E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2895359E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6073842E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2639437E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4693134E-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">0.3203926E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3512493E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3085668E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9682337E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1802814E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1011006E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5536462E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5474534E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5370681E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1826086E+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">5.380444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.743853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.535813</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1444937E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5464333E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5194960E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1546672E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6921953E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6160755E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1540189E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2955101E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9587983E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1418617E+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">0.1272914E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1005640E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2672745E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2599263E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5737889E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3129384E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7066894E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5606467E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4529998E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4428232E+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">5.720078</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.652390</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.010017</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9795800E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8469999E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4857226E-16</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">0.4163336E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3878553E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9696383E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4687543E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3698366E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3956172E-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">0.1244105E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1518572E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2744668E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3335070E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5201522E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3758552E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1080893E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1336509E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6411720E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3477267E+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">4.836668</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.390905</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.841302</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1334972E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3780326E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1746582E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1391506E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3050250E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5554013E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1388503E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2713779E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9320946E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1569667E+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">0.1141371E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8942398E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2471317E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2338916E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5222300E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2842729E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7825327E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5977347E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4478710E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3632728E+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">6.374194</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.703275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.811906</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1035949E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4231374E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3989864E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6418477E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4163336E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3945131E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9862827E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5151735E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3991315E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8228824E-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">0.1313616E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1640949E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3273333E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3593380E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5543331E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3881613E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1100718E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1378023E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6482348E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3526438E+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">5.795000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.922615</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.829291</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1257683E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1387848E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5828671E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4024558E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1193490E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4891309E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1222827E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8115867E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4447749E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1078888E+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">0.1721689E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2220552E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4988623E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4653862E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6910900E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5044652E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1316480E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1709486E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6734089E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3831924E+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">3.177215</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-8.155278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.458916</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5150219E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7249170E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5332594E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4675778E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1500336E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1820055E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4550137E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5801999E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5815291E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5833901E+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">0.3474431E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2398725E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1075706E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6568798E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1533830E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1033763E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7938982E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4261061E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4282611E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1302136E+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">1.097349</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.545681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.955371</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1188727E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4082170E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3747003E-15</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">0.1595946E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4478028E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1119507E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6949275E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4422454E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7877133E-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">0.1571499E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2023492E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4519924E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4316794E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6481844E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4557630E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1222683E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1572367E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6659823E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3727563E+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">1.628724</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.254319</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.745931</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1215721E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2989367E-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">0.1110223E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2775558E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4749116E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1187279E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7409602E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4329027E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8532902E-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">0.1648146E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2109014E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4608674E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4447988E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6649414E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4838028E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1251826E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1609969E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6689294E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3864778E+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">2.878469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.500618</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.749852</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9113506E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4480291E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2636780E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3400058E-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">0.3192539E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7981347E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3566682E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3983695E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5384049E-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">0.1062011E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1325887E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2638760E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3028998E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4791251E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3048398E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9142842E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1115021E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6321937E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3334191E+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">1.929214</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.370533</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.545239</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3289651E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6300052E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5388146E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2782317E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1707995E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1654394E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4135986E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5924023E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6529659E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1053101E-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">0.1743772E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7623531E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5879759E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1677200E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2080653E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1667293E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5739238E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1379125E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8060930E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2905077E+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">1.935975</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.564393</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.051350</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4029076E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1398263E-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">-0.4336809E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8500145E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1565944E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3914861E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5989303E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2083752E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1109256E+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">0.3969507E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4024153E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5464621E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1020138E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1885668E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1225334E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4745204E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4725991E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5409957E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2582257E+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">2.501425</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.358292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.239273</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1077114E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2881939E-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">0.3469447E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2636780E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3973340E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9933349E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5491474E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4228895E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1033050E+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">0.1362341E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1731348E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3690065E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3785012E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5794503E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3953468E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1113755E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1406898E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6532074E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3549675E+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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.194050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.108020</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.688966</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2097527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2195368E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9020562E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1665335E-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">0.8424209E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2106052E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2489437E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6057079E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1344765E-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">0.3530122E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4954193E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1424070E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9204392E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1237332E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9800788E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1884193E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2573262E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7438903E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5201585E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">2.607028</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.840490</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.770031</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5086788E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2033774E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1595946E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1040834E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7112366E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2079657E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5199143E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1094746E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2313986E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1992823E-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">0.5471220E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5743296E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2720764E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1392013E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2462903E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1725808E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6312751E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6690109E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5651919E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2733845E+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">4.252820</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.497921</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.901503</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1818106E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9666165E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6709793E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1193258E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6957965E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5971182E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1492795E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1132918E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1450724E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7394878E-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">0.1356136E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1219477E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1366594E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3530834E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7519344E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4458334E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2877738E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2267093E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4695668E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1549250E+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">3.939433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.083902</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.524423</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1196377E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3295355E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3290977E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9263046E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1423100E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4475601E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1118900E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1594973E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9635529E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1390055E+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">0.9256200E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7323399E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1932801E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2020890E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4578970E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2142787E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4819957E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3687645E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4413417E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4445657E+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">3.493575</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.193901</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.860251</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1232121E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5722312E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3341424E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4471423E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1259409E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4332295E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1083074E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7034071E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4852706E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9890512E-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">0.1598022E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2112971E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5149486E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4528171E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6751466E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4448977E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1176501E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1523149E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6706945E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3781534E+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">1.530480</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.508437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.825225</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7530727E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2919494E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1249001E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1665335E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2046974E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3207537E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8018841E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2781334E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2885159E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4914464E-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">0.9201833E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1038482E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1182991E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2348736E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3855398E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2917432E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9276573E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1082673E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6092072E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3144946E+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">4.747243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.647805</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.094376</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4585241E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1931956E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1982057E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3688236E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1886037E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1669317E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4173292E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3006754E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5224098E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2244555E+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">0.3145556E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2117820E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1027736E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5626020E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1291079E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7685283E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4403502E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2364813E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4357610E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1745266E+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">5.735957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.426957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.736848</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2083439E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2857611E-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">0.2498002E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8326673E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8453260E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2113315E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2471726E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5968845E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4143039E-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">0.3511218E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4909122E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1397903E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9122058E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1227833E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9813550E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1887257E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2573769E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7429394E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5199901E+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">1.911831</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.151520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.986506</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9101122E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1973014E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2428613E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9714451E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1700029E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3598322E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8995804E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3969702E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3526453E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3361064E-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">0.1128442E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1357303E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2288612E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3023511E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4783840E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3426310E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1015656E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1236735E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6320260E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3373494E+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">0.808263</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.348806</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.064224</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2002389E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1085786E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4357625E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9742207E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1998401E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7798316E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1949579E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2184285E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6056101E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3289458E-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">0.3267527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4585475E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1317948E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8651996E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1173400E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8968133E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1772994E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2416377E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7373439E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5058185E+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">2.814399</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.007023</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-7.162514</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3399363E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8739209E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3182872E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6140513E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6210199E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1767212E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4418030E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6563558E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6456351E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1667808E-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">0.1808705E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8035440E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6226735E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1752192E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2162226E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1804591E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6120586E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1491028E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8103650E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2948396E+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">3.145717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.509623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.161422</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1314938E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3360059E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1039140E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8514375E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3079812E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5909506E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1477377E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2899259E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8542217E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1495054E+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">0.1195252E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9131279E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2821243E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2292232E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5128849E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3030870E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8650656E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6561180E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4469292E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3503631E+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">5.207792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.055344</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.970022</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1147151E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1138063E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3469447E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6938894E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8326673E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4315455E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1078864E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6418258E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4324681E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1175589E+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">0.1496866E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1914869E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4180024E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4116667E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6224754E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4355605E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1188490E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1518639E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6613381E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3664822E+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">1.414393</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.884365</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.883748</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6723665E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5614786E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4975745E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1667118E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1997125E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1321549E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3303871E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1917511E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5797047E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3702956E-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">0.5394697E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7485523E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2090826E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2019264E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3387750E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1438780E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8674621E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1014002E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5960488E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1658609E+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">5.093619</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.035859</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.464355</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1315242E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3010983E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2729140E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1659338E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1261063E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5288683E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1322171E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2370587E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9548645E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1518474E+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">0.1091863E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8615549E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2303079E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2292940E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5130267E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2655111E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6714987E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5159715E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4469435E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3954008E+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">2.157333</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.113214</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.699925</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9657512E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1310496E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1096345E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6036838E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3885781E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3640876E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9102190E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4356017E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3847536E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9214026E-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">0.1190496E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1470773E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2802771E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3272443E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5118056E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3522077E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1027609E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1268128E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6393918E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3427449E+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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.559030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.354050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.620274</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2093737E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9860068E-15</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">0.7494005E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6383782E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8319734E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2079934E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2452867E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6114683E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1090469E-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">0.3506311E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4932689E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1426378E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9182225E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1234776E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9674495E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1861372E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2541675E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7436351E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5197506E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">5.139912</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.241007</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.250204</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3148096E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9084258E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7006673E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4934844E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3012905E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1566975E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3917438E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5467873E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6406649E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7460728E-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">0.1571317E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7060072E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5488755E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1581669E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1976406E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1546811E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5532027E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1302055E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8002755E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2796102E+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">+3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.296726</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.714644</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.545307</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9707180E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1071486E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1355253E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8551645E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6454391E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4219471E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1054868E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7170784E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7214013E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6737124E+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">0.8300757E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6052836E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2247921E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1529358E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3547867E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1752201E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1728164E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1546564E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4310640E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1013909E+02</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+3</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">4.993744</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.180942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.258891</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3133506E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1198282E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1000328E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3889467E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5328637E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1236791E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3091977E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1504253E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1735273E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1736554E+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">0.2955555E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2819134E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1364216E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7296128E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1412675E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7608378E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1088859E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1019797E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5164762E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6987481E+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">4.554517</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.539532</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.016244</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3080289E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5047727E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3057450E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3642919E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1691355E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1235215E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3088037E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1476638E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1688586E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1709260E+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">0.2927760E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2767484E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1602763E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7131382E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1385095E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7569056E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1102005E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1029367E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5148658E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6868444E+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">4.528245</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.335939</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.017760</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4843175E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3052031E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1016376E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2868562E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2307106E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242187E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3105466E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9624992E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3569795E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1292612E-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">0.3917957E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4730448E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8124909E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1303843E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2328372E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1175982E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6588569E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6964191E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5599805E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1784883E+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">5.101650</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.586142</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.166586</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4281240E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2499823E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2324529E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3903128E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8326673E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1727553E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4318882E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7177077E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2089927E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4605941E-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">0.4383613E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4448343E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6473063E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1106143E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2021602E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1372329E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5234062E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5298801E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5471615E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2621919E+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">5.702880</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.800993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.044509</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3923952E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2132856E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3431595E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9309316E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1888036E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1096640E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2741600E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6045701E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2847225E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1301141E-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">0.3128726E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3515851E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3871255E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9848043E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1829335E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9715738E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5449093E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5409676E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5383401E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1783001E+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">6.062146</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.143265</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.126090</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3223038E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3450171E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1768181E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2882454E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6845970E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1602444E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4006109E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5697668E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6515374E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9220553E-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">0.1679478E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7365065E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5685587E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1632071E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2031456E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1598501E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5622173E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1337375E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8033993E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2843209E+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">6.293222</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.801711</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.652321</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2058012E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3778364E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4943962E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3608225E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1006140E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8451967E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2112992E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2428398E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5848822E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3593048E-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">0.3468413E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4823835E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1355422E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8973919E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1210717E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9776617E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1885673E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2566800E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7412070E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5184683E+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">0.186264</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.969127</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.668288</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1357456E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2559053E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2234324E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1190020E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3747003E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5147870E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1286967E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9367409E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4799488E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1228848E+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">0.1887443E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2487918E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6004751E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5152514E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7537366E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5408187E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1361718E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1790844E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6835961E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3971592E+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">3.895400</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.860316</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.642758</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5401253E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2542116E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1053325E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1250615E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1946490E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1313350E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3283376E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1240029E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4049395E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2100352E-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">0.4404865E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5526354E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1121489E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1507918E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2637843E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1296982E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7386342E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8069175E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5716481E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1755919E+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">4.076143</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.223837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.099836</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1838233E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3688286E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3273770E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1684937E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2164935E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7380387E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1845097E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1873199E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5548835E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3360304E-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">0.2936421E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4027745E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1091324E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7719443E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1064283E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8310181E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1728407E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2342891E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7253189E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4807999E+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">4.454731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.363162</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.728952</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1238436E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4762408E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3608225E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1752071E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2567391E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4497799E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1124450E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7313119E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4714138E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9606961E-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">0.1633102E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2141753E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5086519E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4559141E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6790810E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4620107E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1212025E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1569187E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6713692E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3811891E+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">3.787075</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.276742</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.892191</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1254405E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4441028E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1977585E-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">0.3469447E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4411119E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1102780E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7304137E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4910521E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9744203E-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">0.1637724E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2172667E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5349439E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4637696E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6890430E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4547574E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1189760E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1544558E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6730633E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3822263E+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">7.145569</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.040651</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.553781</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2075526E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1407895E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1221245E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5828671E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3885781E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8250214E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2062553E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2407413E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6077079E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1051941E-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">0.3464086E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4865618E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1401532E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9075891E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1222503E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9572349E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1850911E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2526279E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7424025E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5171696E+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">0.499616</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.930422</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.679520</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2081156E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5790547E-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">-0.3330669E-15</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">0.8871444E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2217861E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2564362E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5677100E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2722249E-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">0.3577077E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4936293E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1359216E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9108730E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1226295E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1027923E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1951097E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2649260E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7427847E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5268438E+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">2.474527</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.373383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.997226</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2060677E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2633125E-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">-0.1942890E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1387779E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8442223E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2110556E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2435343E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5868219E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3316320E-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">0.3471238E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4831920E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1360682E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8989421E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1212510E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9772499E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1889759E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2575165E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7413896E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5171295E+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">4.975283</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.699160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.013944</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3071671E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3704701E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3551389E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1052837E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6312090E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1506778E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3766944E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5198349E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6395214E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8512121E-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">0.1503773E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6774490E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5270717E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1530681E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1920589E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1469448E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5384054E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1252245E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7969849E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2729259E+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">1.026515</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.852882</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.563659</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3385206E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2734332E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1453743E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1238897E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1956613E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1670337E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4175842E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6172720E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6783453E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7954030E-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">0.1937210E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8050262E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6113052E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1742469E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2151662E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1702893E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5784866E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1406850E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8098249E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2943704E+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">1.862384</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.891112</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.029653</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2084825E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2387625E-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">-0.1942890E-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">0.8535963E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2133991E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2495765E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5917570E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3122934E-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">0.3527334E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4920677E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1393343E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9130151E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1228768E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9909889E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1902908E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2594282E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7430332E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5207761E+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">3.294469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.895453</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.408885</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2952000E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3226241E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8825581E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3055114E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5440614E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1416501E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3541254E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4727985E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6366833E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8225641E-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">0.1396926E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6335105E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4938179E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1451689E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1833841E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1357000E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5113068E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1168215E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7916110E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2653983E+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">0.992456</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-5.421541</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.091856</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2819592E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1360717E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2713932E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1259595E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4373984E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1300484E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3251210E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4242261E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6424194E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6189188E-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">0.1313594E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5878399E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4564804E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1365527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1738784E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1217448E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4800466E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1072896E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7853344E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2536103E+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">3.453308</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.617633</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-6.195321</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3001698E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8532183E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8363756E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1258664E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1123161E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1505227E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3763067E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5039600E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6160599E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2060877E-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">0.1355080E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6473227E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5118147E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1484367E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1869771E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1455034E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5371389E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1237751E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7938762E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2708860E+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">3.402331</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-6.913915</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-5.129859</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3368902E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1104121E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5853726E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5759748E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7380215E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1685214E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4213035E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6235016E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6669685E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9978944E-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">0.1874580E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7962195E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6087615E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1731289E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2139509E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1713360E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5862381E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1421897E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8091990E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2922634E+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">-0.220059</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.747171</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.603085</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3001145E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2515561E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1087003E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1616088E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1592084E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1450463E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3626157E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4879813E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6391237E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5886854E-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">0.1445167E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6516491E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5071324E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1484002E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1869370E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1401020E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5193357E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1196051E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7938513E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2697716E+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">4.983138</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-7.458856</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.259932</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3281196E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2714156E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1477154E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2092412E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8980366E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1666003E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4165009E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5947932E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6456405E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9984243E-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">0.1705158E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7575325E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5870167E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1671454E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2074395E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1677276E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5779925E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1387421E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8057553E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2901900E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <list cmlx:templateRef="bondPaths">
                     <array dataType="xsd:integer" dictRef="a:bondPath" size="62">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</array>
                     <array dataType="xsd:integer" dictRef="a:cp" size="62">59 88 83 82 116 70 76 122 125 100 55 92 95 86 89 127 81 47 48 123 80 91 63 68 115 74 114 62 84 61 85 126 97 119 53 66 102 87 67 120 96 118 117 94 113 128 109 111 78 110 73 112 50 103 99 71 104 129 79 121 124 108</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx1" size="62">1 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 15 15 16 17 18 19 20 21 23 24 24 24 26 26 27 28 28 28 33 35 36 36 38 38</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx2" size="62">5 15 18 20 18 28 39 27 7 12 18 20 22 22 44 45 22 42 22 22 31 18 22 28 18 25 32 18 29 40 20 32 37 20 34 23 27 30 33 34 20 39 23 28 21 42 39 25 39 43 30 39 29 31 35 38 43 44 39 41 40 41</array>
                     <array dataType="xsd:double" dictRef="a:distance" size="62">2.420375 2.341458 2.125013 1.992416 1.994582 2.426377 2.082955 0.980479 1.037096 1.554149 2.073842 2.183546 2.112558 2.048427 2.110854 0.981004 2.004208 1.700462 1.762782 1.767331 3.290580 1.997239 2.339516 2.091763 1.821501 1.777411 1.630569 2.233683 0.989149 1.628685 2.454415 1.019290 0.979371 1.765474 3.239805 2.079717 2.094244 1.764775 1.995904 1.771791 1.786787 1.769695 1.990334 1.767511 1.945557 1.016338 2.421763 0.995415 2.061487 1.784867 3.351756 1.772066 1.928579 1.766299 2.019546 2.017208 1.002304 0.989461 1.976886 1.009061 1.022420 1.692214</array>
                     <array dataType="xsd:double" dictRef="a:length" size="62">2.421307 2.341861 2.125086 1.993024 1.994695 2.426587 2.083540 0.980531 1.037142 1.555788 2.074059 2.183834 2.112904 2.049179 2.111850 0.981052 2.005202 1.701447 1.762803 1.767502 3.308429 1.997421 2.339609 2.092181 1.821590 1.783285 1.632876 2.234279 0.989165 1.630510 2.454748 1.019404 0.979512 1.765524 3.249091 2.080503 2.094974 1.764847 1.997019 1.771983 1.787147 1.769723 1.990593 1.767700 1.946175 1.016450 2.422009 0.995479 2.062641 1.786056 3.382848 1.772313 1.935754 1.766327 2.020410 2.018158 1.002402 0.989524 1.978038 1.009143 1.022464 1.692596</array>
                     <array dataType="xsd:double" dictRef="a:steps" size="62">27 27 25 25 25 32 25 16 16 23 29 26 25 25 27 16 25 23 22 21 35 27 27 25 23 25 23 27 18 23 27 16 19 21 35 25 25 24 25 21 22 23 23 24 23 16 27 19 26 23 37 23 31 22 24 28 17 16 31 18 16 23</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O H H O O O O O O O O O O Mo O O Mo O Mo O Mo O O H O O Mo H O O H O O O O H O Mo H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-1.0727 -1.0556 0.2972 0.3211 -1.1058 -0.8781 -0.9006 -0.8091 -0.7979 -1.0781 -0.9137 -0.8607 -0.6982 -0.7924 2.2022 -0.8359 -0.8354 2.9931 -0.7954 2.2605 -0.8693 2.2483 -1.0544 -0.9016 0.3136 -0.8019 -0.9019 2.2310 0.2825 -0.8159 -0.8236 0.3893 -0.8780 -0.7998 -0.8778 -0.8824 0.3279 -0.9007 2.2065 0.3095 0.3203 0.3047 0.3150 0.3091 0.3047</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="45">1.9447 1.9441 0.5835 0.5071 1.9362 1.8833 1.8774 1.9731 1.9760 1.9449 1.9760 1.8729 1.8510 1.9716 0.1981 1.9679 1.9696 0.2213 1.9760 0.1894 1.8756 0.1984 1.9505 1.8702 0.5403 1.9735 1.8799 0.1894 0.5838 1.9709 1.9707 0.4632 1.8679 1.9708 1.8727 1.8680 0.5856 1.8723 0.2013 0.5259 0.5259 0.5408 0.5403 0.5647 0.5812</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="45">5.1043 5.0880 0.1192 0.1719 5.1454 4.9673 4.9968 4.8168 4.8028 5.1076 4.9135 4.9562 4.8121 4.8016 -0.1322 4.8500 4.8473 -0.5579 4.8003 -0.1659 4.9690 -0.1538 5.0801 5.0043 0.1460 4.8097 4.9938 -0.1412 0.1337 4.8262 4.8339 0.1475 4.9861 4.8104 4.9801 4.9912 0.0865 5.0019 -0.1417 0.1646 0.1537 0.1545 0.1447 0.1262 0.1141</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="45">0.0236 0.0235 0.0000 0.0000 0.0242 0.0276 0.0264 0.0193 0.0191 0.0255 0.0241 0.0316 0.0350 0.0192 3.7319 0.0180 0.0184 3.3435 0.0191 3.7160 0.0247 3.7070 0.0239 0.0271 0.0000 0.0187 0.0281 3.7208 0.0000 0.0187 0.0190 0.0000 0.0240 0.0187 0.0249 0.0232 0.0000 0.0265 3.7339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="45">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="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O H H O O O O O O O O O O Mo O O Mo O Mo O Mo O O H O O Mo H O O H O O O O H O Mo H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="45">-1.047078 -1.062844 0.029610 0.033597 -1.071563 -0.650593 -0.661718 -0.916676 -0.911757 -1.038126 -0.767246 -0.505339 -0.317167 -0.898462 2.633387 -0.933505 -0.952329 2.666069 -0.909874 2.617638 -0.702506 2.632086 -1.051369 -0.663295 0.020329 -0.914698 -0.671042 2.628437 0.028509 -0.927669 -0.938773 0.056811 -0.724247 -0.919406 -0.711112 -0.728567 0.092430 -0.657449 2.629481 0.029045 0.024494 0.031051 0.023669 0.033348 0.044419</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="45">-0.654288 -0.707252 0.278763 0.240223 -0.634848 -0.894836 -0.854440 -0.781014 -0.779697 -0.635428 -0.594852 -0.550971 -0.739570 -0.761987 1.996206 -0.835224 -0.815857 1.808018 -0.783278 1.948108 -0.831364 1.977138 -0.659271 -0.883157 0.245036 -0.789770 -0.911392 1.986729 0.184477 -0.794855 -0.801078 0.255665 -0.884646 -0.795878 -0.913035 -0.886909 0.357849 -0.857097 1.994035 0.249725 0.306733 0.294301 0.303931 0.305364 0.299693</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="45">-0.700406 -0.787546 0.289474 0.306385 -0.656949 -0.943362 -0.950983 -0.814846 -0.804822 -0.675872 -0.683287 -0.585741 -0.791962 -0.779099 2.125764 -0.865966 -0.838863 1.790313 -0.804672 2.028787 -0.937312 2.083286 -0.737843 -0.927676 0.268831 -0.823599 -0.909452 2.130630 0.197962 -0.815525 -0.831829 0.337994 -0.973073 -0.830716 -1.006729 -0.995672 0.386506 -0.970793 2.129329 0.324385 0.433623 0.424666 0.431708 0.429141 0.325809</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-101.53693616 116.89094536 81.95106006</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">175.18338608</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.47940106 439.73110258 224.86257873 -211.81722425 -340.36379485 214.29662531</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-199.6917</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-33.9692</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">219.6699</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-258.8316</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-49.0064</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-321.8290</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
