<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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">2016</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2016-03-08</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / platform_mpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Mar29-2017 14:28:55  Nodes: 1  Procs: 8</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">Becke88 Perdew86</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>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="U"
                        id="a1"
                        x3="-0.0099"
                        y3="0.0345"
                        z3="-0.0029"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-2.7446"
                        y3="-1.2395"
                        z3="-0.0666"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2847"
                        y3="1.8500"
                        z3="-0.0835"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0295"
                        y3="0.1401"
                        z3="2.1691"/>
                  <atom elementType="H"
                        id="a5"
                        x3="2.9049"
                        y3="0.2128"
                        z3="-0.7556"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.0385"
                        y3="0.1211"
                        z3="-2.2229"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.7375"
                        y3="-0.1248"
                        z3="-2.7651"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.2638"
                        y3="-1.7812"
                        z3="0.0772"/>
                  <atom elementType="O" id="a9" x3="2.3207" y3="0.3352" z3="0.0180"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.6374"
                        y3="-0.3108"
                        z3="0.6795"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.4233"
                        y3="-0.3167"
                        z3="-0.0418"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.9454"
                        y3="0.1487"
                        z3="-0.7247"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0902"
                        y3="-0.7185"
                        z3="2.6219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
               </bondArray>
               <formula concise="H6O6U"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.02530999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="122" startLine="120">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="126" startLine="124">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="135" startLine="128">
                     <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">3.18000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rminsolv" units="nonsi:angstrom">0.50000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ofac">0.80000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">12.40000</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="U" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.U</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2016</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar29-2017 14:28:46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</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 2016</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar29-2017 14:28:44</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="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2016</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar29-2017 14:28:54</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>
                        </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">-2.85288981</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03711076</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01068681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03711076</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01068681</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12313490</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">0.03464885</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="U"
                                 id="a1"
                                 x3="-0.012109"
                                 y3="0.039067"
                                 z3="-0.007874"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.769587"
                                 y3="-1.230618"
                                 z3="-0.086791"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.302593"
                                 y3="1.853814"
                                 z3="-0.023972"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.000574"
                                 y3="0.109907"
                                 z3="2.166848"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.932337"
                                 y3="0.261017"
                                 z3="-0.760121"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.059604"
                                 y3="0.060669"
                                 z3="-2.222189"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.680592"
                                 y3="-0.247892"
                                 z3="-2.779291"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.238737"
                                 y3="-1.782398"
                                 z3="0.096054"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.353318"
                                 y3="0.352398"
                                 z3="0.024169"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.713625"
                                 y3="-0.288402"
                                 z3="0.673548"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.4393"
                                 y3="-0.310376"
                                 z3="-0.048703"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.976421"
                                 y3="0.180481"
                                 z3="-0.702851"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.122024"
                                 y3="-0.755503"
                                 z3="2.605982"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.85686451</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03214979</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00768879</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03214979</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00768879</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23811525</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">0.07102302</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="U"
                                 id="a1"
                                 x3="-0.0181"
                                 y3="0.043477"
                                 z3="-0.012674"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.82676"
                                 y3="-1.211654"
                                 z3="-0.148983"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.336075"
                                 y3="1.853947"
                                 z3="0.040821"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.072272"
                                 y3="0.080305"
                                 z3="2.162125"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.980468"
                                 y3="0.364999"
                                 z3="-0.773836"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.108678"
                                 y3="-0.013719"
                                 z3="-2.202057"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.505647"
                                 y3="-0.486008"
                                 z3="-2.795927"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.182016"
                                 y3="-1.784781"
                                 z3="0.097587"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.428296"
                                 y3="0.386633"
                                 z3="0.034334"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.884831"
                                 y3="-0.226652"
                                 z3="0.647212"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.477549"
                                 y3="-0.302578"
                                 z3="-0.064196"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.046511"
                                 y3="0.249868"
                                 z3="-0.635836"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.202059"
                                 y3="-0.793991"
                                 z3="2.57881"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86118632</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01646826</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00475141</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01646826</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00475141</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18026888</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">0.05201566</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="U"
                                 id="a1"
                                 x3="-0.022513"
                                 y3="0.043599"
                                 z3="-0.013409"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.866945"
                                 y3="-1.195594"
                                 z3="-0.201775"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.351433"
                                 y3="1.851603"
                                 z3="0.060308"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.119666"
                                 y3="0.075491"
                                 z3="2.159189"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="3.00264"
                                 y3="0.441996"
                                 z3="-0.790057"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.13974"
                                 y3="-0.038712"
                                 z3="-2.182656"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.325378"
                                 y3="-0.641258"
                                 z3="-2.793344"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.143144"
                                 y3="-1.787142"
                                 z3="0.085181"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.478634"
                                 y3="0.412105"
                                 z3="0.036176"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.999201"
                                 y3="-0.17598"
                                 z3="0.620896"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.504149"
                                 y3="-0.297034"
                                 z3="-0.075482"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.093737"
                                 y3="0.297465"
                                 z3="-0.579367"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.253661"
                                 y3="-0.803357"
                                 z3="2.565124"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86383215</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01574406</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00462225</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01574406</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00462225</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29658241</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">0.06398528</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="U"
                                 id="a1"
                                 x3="-0.028326"
                                 y3="0.040704"
                                 z3="-0.01184"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.908989"
                                 y3="-1.177056"
                                 z3="-0.263141"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.352688"
                                 y3="1.850003"
                                 z3="0.05291"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.165237"
                                 y3="0.084405"
                                 z3="2.156768"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="3.01378"
                                 y3="0.526635"
                                 z3="-0.815221"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.170644"
                                 y3="-0.035277"
                                 z3="-2.159153"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.028795"
                                 y3="-0.766957"
                                 z3="-2.772706"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.104917"
                                 y3="-1.79106"
                                 z3="0.062795"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.532072"
                                 y3="0.439814"
                                 z3="0.031691"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.119585"
                                 y3="-0.115908"
                                 z3="0.581913"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.532325"
                                 y3="-0.294114"
                                 z3="-0.083179"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.140004"
                                 y3="0.343448"
                                 z3="-0.505834"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.298816"
                                 y3="-0.797755"
                                 z3="2.55713"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1OHO3HH/rB:;s1;s1;;s1;s6;s1;s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86574163</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01430659</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00428472</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01430659</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00428472</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17138903</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">0.03449352</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="U"
                                 id="a1"
                                 x3="-0.030886"
                                 y3="0.034897"
                                 z3="-0.007022"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.91529"
                                 y3="-1.164495"
                                 z3="-0.289942"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.317427"
                                 y3="1.850157"
                                 z3="-0.002067"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.145884"
                                 y3="0.102829"
                                 z3="2.161887"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.99038"
                                 y3="0.534649"
                                 z3="-0.844754"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.163491"
                                 y3="0.021928"
                                 z3="-2.154156"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.142594"
                                 y3="-0.75821"
                                 z3="-2.740742"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.127109"
                                 y3="-1.793824"
                                 z3="0.048069"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.532839"
                                 y3="0.444895"
                                 z3="0.013831"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.127873"
                                 y3="-0.109548"
                                 z3="0.55485"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.533661"
                                 y3="-0.290783"
                                 z3="-0.077438"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.140908"
                                 y3="0.365078"
                                 z3="-0.470579"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.272386"
                                 y3="-0.775682"
                                 z3="2.573407"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1OHO3HH/rB:;s1;s1;;s1;s6;s1;s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86768155</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00931283</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00289815</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00931283</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00289815</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06190532</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">0.02859986</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="U"
                                 id="a1"
                                 x3="-0.029682"
                                 y3="0.031014"
                                 z3="-0.003362"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.90037"
                                 y3="-1.159214"
                                 z3="-0.284811"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.283572"
                                 y3="1.848754"
                                 z3="-0.05418"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.094453"
                                 y3="0.114803"
                                 z3="2.167617"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.957632"
                                 y3="0.495833"
                                 z3="-0.864016"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.137203"
                                 y3="0.079335"
                                 z3="-2.161022"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.191137"
                                 y3="-0.733599"
                                 z3="-2.700936"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.169831"
                                 y3="-1.793797"
                                 z3="0.042176"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.504934"
                                 y3="0.433819"
                                 z3="-0.000891"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.072269"
                                 y3="-0.146386"
                                 z3="0.542254"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.51857"
                                 y3="-0.288545"
                                 z3="-0.060763"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.116941"
                                 y3="0.371109"
                                 z3="-0.461468"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.210481"
                                 y3="-0.757821"
                                 z3="2.59429"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86877881</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00555542</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00199698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00555542</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00199698</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05334133</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">0.01118388</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="U"
                                 id="a1"
                                 x3="-0.029152"
                                 y3="0.030667"
                                 z3="-0.003065"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.899605"
                                 y3="-1.154148"
                                 z3="-0.286637"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.280098"
                                 y3="1.848263"
                                 z3="-0.061558"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.081646"
                                 y3="0.114796"
                                 z3="2.168097"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.948185"
                                 y3="0.490884"
                                 z3="-0.869326"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.131565"
                                 y3="0.085221"
                                 z3="-2.16238"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.244478"
                                 y3="-0.739633"
                                 z3="-2.675186"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.17645"
                                 y3="-1.793878"
                                 z3="0.038986"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.500995"
                                 y3="0.432434"
                                 z3="-0.00311"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.065253"
                                 y3="-0.15496"
                                 z3="0.535256"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.515757"
                                 y3="-0.286875"
                                 z3="-0.053341"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.112688"
                                 y3="0.377941"
                                 z3="-0.447618"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.193791"
                                 y3="-0.756943"
                                 z3="2.597799"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86895868</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00580453</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00580453</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193387</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06281499</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">0.02085048</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="U"
                                 id="a1"
                                 x3="-0.025799"
                                 y3="0.032264"
                                 z3="-0.003691"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.892528"
                                 y3="-1.143897"
                                 z3="-0.285121"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.288096"
                                 y3="1.848201"
                                 z3="-0.060042"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.048106"
                                 y3="0.106989"
                                 z3="2.16818"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.925551"
                                 y3="0.468554"
                                 z3="-0.87562"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.117403"
                                 y3="0.077914"
                                 z3="-2.170599"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.296049"
                                 y3="-0.776635"
                                 z3="-2.612371"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.188101"
                                 y3="-1.792724"
                                 z3="0.033445"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.485838"
                                 y3="0.423759"
                                 z3="-0.00426"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.032467"
                                 y3="-0.190877"
                                 z3="0.522596"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.505103"
                                 y3="-0.282911"
                                 z3="-0.035157"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.095402"
                                 y3="0.38987"
                                 z3="-0.426366"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.151724"
                                 y3="-0.763865"
                                 z3="2.601688"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86913746</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00318691</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114607</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00318691</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114607</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06659615</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">0.01549466</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="U"
                                 id="a1"
                                 x3="-0.024765"
                                 y3="0.035062"
                                 z3="-0.005528"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.893473"
                                 y3="-1.144851"
                                 z3="-0.285063"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.308612"
                                 y3="1.849599"
                                 z3="-0.035263"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.059298"
                                 y3="0.097999"
                                 z3="2.166157"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.930807"
                                 y3="0.475637"
                                 z3="-0.865361"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.124948"
                                 y3="0.048571"
                                 z3="-2.17306"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.229453"
                                 y3="-0.81865"
                                 z3="-2.613156"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.176459"
                                 y3="-1.792265"
                                 z3="0.033832"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.487754"
                                 y3="0.421976"
                                 z3="0.004385"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.035318"
                                 y3="-0.19972"
                                 z3="0.523301"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.506337"
                                 y3="-0.282809"
                                 z3="-0.037064"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.095535"
                                 y3="0.389639"
                                 z3="-0.431095"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.169335"
                                 y3="-0.774209"
                                 z3="2.59497"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86930233</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063178</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151360</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063178</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07532398</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">0.01931471</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="U"
                                 id="a1"
                                 x3="-0.023053"
                                 y3="0.035842"
                                 z3="-0.005467"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.895085"
                                 y3="-1.131472"
                                 z3="-0.296812"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.314078"
                                 y3="1.849247"
                                 z3="-0.039278"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.039464"
                                 y3="0.093878"
                                 z3="2.165998"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.909636"
                                 y3="0.472949"
                                 z3="-0.872931"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.117032"
                                 y3="0.043236"
                                 z3="-2.176577"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.304777"
                                 y3="-0.839513"
                                 z3="-2.553651"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.184798"
                                 y3="-1.791189"
                                 z3="0.024469"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.48175"
                                 y3="0.417316"
                                 z3="0.00453"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.022557"
                                 y3="-0.228604"
                                 z3="0.501158"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.502727"
                                 y3="-0.279453"
                                 z3="-0.024092"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.085635"
                                 y3="0.406586"
                                 z3="-0.403687"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.147984"
                                 y3="-0.777074"
                                 z3="2.597618"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86946853</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00168533</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070291</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00168533</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070291</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04320552</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">0.01056353</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="U"
                                 id="a1"
                                 x3="-0.024482"
                                 y3="0.035019"
                                 z3="-0.00516"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.898568"
                                 y3="-1.13534"
                                 z3="-0.298598"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.309873"
                                 y3="1.849422"
                                 z3="-0.041234"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.053447"
                                 y3="0.097989"
                                 z3="2.166032"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.917419"
                                 y3="0.48488"
                                 z3="-0.868653"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.122659"
                                 y3="0.048213"
                                 z3="-2.174271"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.261572"
                                 y3="-0.828956"
                                 z3="-2.584622"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.182884"
                                 y3="-1.791434"
                                 z3="0.026961"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.486895"
                                 y3="0.420192"
                                 z3="0.006841"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.034049"
                                 y3="-0.219935"
                                 z3="0.503258"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.507566"
                                 y3="-0.280827"
                                 z3="-0.031524"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.091959"
                                 y3="0.402891"
                                 z3="-0.413123"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.167033"
                                 y3="-0.773142"
                                 z3="2.596479"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86936561</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081101</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028902</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081101</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028902</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03519324</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">0.01101433</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="U"
                                 id="a1"
                                 x3="-0.024876"
                                 y3="0.034588"
                                 z3="-0.004913"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.908488"
                                 y3="-1.123796"
                                 z3="-0.317998"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.309886"
                                 y3="1.848817"
                                 z3="-0.046439"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.05476"
                                 y3="0.099497"
                                 z3="2.16535"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.902742"
                                 y3="0.514382"
                                 z3="-0.868844"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.125172"
                                 y3="0.0495"
                                 z3="-2.174989"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.255294"
                                 y3="-0.835707"
                                 z3="-2.570744"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.189529"
                                 y3="-1.790959"
                                 z3="0.0238"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.488559"
                                 y3="0.420192"
                                 z3="0.011927"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.038697"
                                 y3="-0.246956"
                                 z3="0.468065"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.512712"
                                 y3="-0.278723"
                                 z3="-0.029125"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.09083"
                                 y3="0.418307"
                                 z3="-0.395684"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.174251"
                                 y3="-0.769669"
                                 z3="2.597839"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86941624</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087026</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029311</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087026</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029311</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04827658</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">0.01395701</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="U"
                                 id="a1"
                                 x3="-0.025256"
                                 y3="0.034093"
                                 z3="-0.004717"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.920725"
                                 y3="-1.10895"
                                 z3="-0.342438"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.309592"
                                 y3="1.848046"
                                 z3="-0.050721"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.05576"
                                 y3="0.100806"
                                 z3="2.164522"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.885239"
                                 y3="0.557407"
                                 z3="-0.868065"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.127709"
                                 y3="0.049833"
                                 z3="-2.175648"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.254798"
                                 y3="-0.842322"
                                 z3="-2.556943"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.195291"
                                 y3="-1.790644"
                                 z3="0.021628"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.491888"
                                 y3="0.421274"
                                 z3="0.017044"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.046157"
                                 y3="-0.276294"
                                 z3="0.419789"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.518995"
                                 y3="-0.276348"
                                 z3="-0.02701"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.090104"
                                 y3="0.436139"
                                 z3="-0.374259"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.180817"
                                 y3="-0.766325"
                                 z3="2.599387"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86939774</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130388</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048333</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130388</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048333</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01494340</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">0.00458782</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="U"
                                 id="a1"
                                 x3="-0.025339"
                                 y3="0.03361"
                                 z3="-0.004615"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.923046"
                                 y3="-1.105057"
                                 z3="-0.349971"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.307164"
                                 y3="1.848052"
                                 z3="-0.049315"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.054802"
                                 y3="0.101179"
                                 z3="2.164854"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.884931"
                                 y3="0.57235"
                                 z3="-0.87021"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.125584"
                                 y3="0.049537"
                                 z3="-2.174582"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.266698"
                                 y3="-0.836639"
                                 z3="-2.564261"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.194245"
                                 y3="-1.790624"
                                 z3="0.023773"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.495159"
                                 y3="0.424677"
                                 z3="0.014735"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.055905"
                                 y3="-0.270214"
                                 z3="0.412297"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.520208"
                                 y3="-0.274844"
                                 z3="-0.029827"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.091496"
                                 y3="0.440218"
                                 z3="-0.371451"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.177155"
                                 y3="-0.766443"
                                 z3="2.599754"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86939023</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135953</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042655</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135953</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042655</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03735959</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">0.01030076</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="U"
                                 id="a1"
                                 x3="-0.024412"
                                 y3="0.032741"
                                 z3="-0.004346"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.924803"
                                 y3="-1.093802"
                                 z3="-0.36913"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.301683"
                                 y3="1.847963"
                                 z3="-0.046231"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.042203"
                                 y3="0.100923"
                                 z3="2.165816"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.877796"
                                 y3="0.60971"
                                 z3="-0.874103"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.114851"
                                 y3="0.048806"
                                 z3="-2.174787"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.270926"
                                 y3="-0.829235"
                                 z3="-2.576744"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.196272"
                                 y3="-1.79047"
                                 z3="0.029275"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.497162"
                                 y3="0.430196"
                                 z3="0.009039"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.066161"
                                 y3="-0.269793"
                                 z3="0.384147"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.519475"
                                 y3="-0.270714"
                                 z3="-0.033984"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.087903"
                                 y3="0.451482"
                                 z3="-0.365472"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.156704"
                                 y3="-0.767306"
                                 z3="2.602146"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86948534</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233969</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063142</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233969</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063142</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05570296</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">0.01551395</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="U"
                                 id="a1"
                                 x3="-0.023165"
                                 y3="0.032167"
                                 z3="-0.004055"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.929279"
                                 y3="-1.076325"
                                 z3="-0.396195"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.298223"
                                 y3="1.847536"
                                 z3="-0.045127"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.027595"
                                 y3="0.100339"
                                 z3="2.166393"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.861052"
                                 y3="0.665316"
                                 z3="-0.871038"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.104345"
                                 y3="0.04626"
                                 z3="-2.176364"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.260808"
                                 y3="-0.831921"
                                 z3="-2.57806"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.201623"
                                 y3="-1.790386"
                                 z3="0.031914"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.497455"
                                 y3="0.433478"
                                 z3="0.007274"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.071343"
                                 y3="-0.28908"
                                 z3="0.328444"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.519662"
                                 y3="-0.266291"
                                 z3="-0.035296"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.080807"
                                 y3="0.468809"
                                 z3="-0.350753"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.138285"
                                 y3="-0.767267"
                                 z3="2.604924"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86958484</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277007</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069678</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277007</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069678</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29092795</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">0.07567989</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="U"
                                 id="a1"
                                 x3="-0.016952"
                                 y3="0.029459"
                                 z3="-0.00252"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.947209"
                                 y3="-0.983546"
                                 z3="-0.518132"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.280429"
                                 y3="1.845718"
                                 z3="-0.040432"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.043778"
                                 y3="0.097067"
                                 z3="2.167739"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.780197"
                                 y3="0.927329"
                                 z3="-0.807558"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.052271"
                                 y3="0.033414"
                                 z3="-2.182862"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.202801"
                                 y3="-0.845815"
                                 z3="-2.585235"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.226788"
                                 y3="-1.790175"
                                 z3="0.043982"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.497351"
                                 y3="0.447037"
                                 z3="-0.002649"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.083128"
                                 y3="-0.334411"
                                 z3="0.037516"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.519136"
                                 y3="-0.245192"
                                 z3="-0.04238"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.043422"
                                 y3="0.544408"
                                 z3="-0.281959"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.048972"
                                 y3="-0.767708"
                                 z3="2.61574"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86927068</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00415351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117998</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00415351</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117998</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30184937</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">0.11888123</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="U"
                                 id="a1"
                                 x3="-0.026432"
                                 y3="0.060899"
                                 z3="0.018656"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.927189"
                                 y3="-1.049367"
                                 z3="-0.362524"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.296522"
                                 y3="1.85472"
                                 z3="-0.269532"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.05536"
                                 y3="-0.152093"
                                 z3="2.17912"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.822115"
                                 y3="0.982702"
                                 z3="-0.722962"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.138799"
                                 y3="-0.217537"
                                 z3="-2.131956"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.285444"
                                 y3="-1.143192"
                                 z3="-2.412299"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.193015"
                                 y3="-1.752187"
                                 z3="-0.185213"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.490186"
                                 y3="0.460106"
                                 z3="0.033919"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.072011"
                                 y3="-0.324725"
                                 z3="0.063994"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.520245"
                                 y3="-0.232225"
                                 z3="-0.014678"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.0834"
                                 y3="0.496508"
                                 z3="-0.34085"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.170753"
                                 y3="-1.069557"
                                 z3="2.498265"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.85839257</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04529527</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01379427</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04529527</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01379427</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28324976</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">0.11044468</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="U"
                                 id="a1"
                                 x3="-0.017857"
                                 y3="0.031881"
                                 z3="-0.001615"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.936119"
                                 y3="-1.009852"
                                 z3="-0.479642"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.279995"
                                 y3="1.848374"
                                 z3="-0.057619"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.033439"
                                 y3="0.078794"
                                 z3="2.170057"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.798621"
                                 y3="0.913346"
                                 z3="-0.80194"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.062303"
                                 y3="0.021282"
                                 z3="-2.180446"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.192242"
                                 y3="-0.859943"
                                 z3="-2.584869"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.220723"
                                 y3="-1.789734"
                                 z3="0.032986"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.490225"
                                 y3="0.44608"
                                 z3="0.000282"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.071929"
                                 y3="-0.3366"
                                 z3="0.072421"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514333"
                                 y3="-0.246882"
                                 z3="-0.038249"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.046739"
                                 y3="0.527784"
                                 z3="-0.306351"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.061266"
                                 y3="-0.791084"
                                 z3="2.607017"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86972566</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00333034</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00333034</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108861</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01647046</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">0.00597254</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="U"
                                 id="a1"
                                 x3="-0.017511"
                                 y3="0.031064"
                                 z3="-0.002308"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.937957"
                                 y3="-1.001001"
                                 z3="-0.495853"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.280127"
                                 y3="1.847862"
                                 z3="-0.048994"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.036688"
                                 y3="0.087838"
                                 z3="2.168821"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.795896"
                                 y3="0.925128"
                                 z3="-0.795121"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.058873"
                                 y3="0.025196"
                                 z3="-2.180764"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.191951"
                                 y3="-0.855885"
                                 z3="-2.58465"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.222019"
                                 y3="-1.790258"
                                 z3="0.036709"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.491781"
                                 y3="0.444745"
                                 z3="0.001003"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.074562"
                                 y3="-0.338502"
                                 z3="0.05595"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.515322"
                                 y3="-0.24778"
                                 z3="-0.038819"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.045414"
                                 y3="0.532969"
                                 z3="-0.293332"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.059018"
                                 y3="-0.779912"
                                 z3="2.609826"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86960079</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00284737</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093765</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00284737</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093765</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21890483</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">0.05526854</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="U"
                                 id="a1"
                                 x3="-0.013379"
                                 y3="0.029689"
                                 z3="-0.001006"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.950081"
                                 y3="-0.930543"
                                 z3="-0.568468"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.266033"
                                 y3="1.847329"
                                 z3="-0.053092"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.082905"
                                 y3="0.079565"
                                 z3="2.169053"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.743955"
                                 y3="1.103391"
                                 z3="-0.691745"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.024257"
                                 y3="0.010213"
                                 z3="-2.183194"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.155258"
                                 y3="-0.873292"
                                 z3="-2.582995"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.236637"
                                 y3="-1.789957"
                                 z3="0.039123"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.490473"
                                 y3="0.454846"
                                 z3="-0.003935"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.070304"
                                 y3="-0.316484"
                                 z3="-0.162954"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514843"
                                 y3="-0.232421"
                                 z3="-0.041114"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.018998"
                                 y3="0.581067"
                                 z3="-0.241291"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.001933"
                                 y3="-0.78778"
                                 z3="2.613056"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.86982604</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00460488</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153899</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00460488</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153899</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10218547</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">0.02540877</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="U"
                                 id="a1"
                                 x3="-0.012711"
                                 y3="0.028323"
                                 z3="-0.004506"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.948257"
                                 y3="-0.918192"
                                 z3="-0.582662"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.266165"
                                 y3="1.848531"
                                 z3="-0.028657"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.082643"
                                 y3="0.104853"
                                 z3="2.164597"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.758129"
                                 y3="1.171813"
                                 z3="-0.58956"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.021239"
                                 y3="0.010722"
                                 z3="-2.181125"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.157284"
                                 y3="-0.876444"
                                 z3="-2.571308"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.231036"
                                 y3="-1.792329"
                                 z3="0.040289"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.486612"
                                 y3="0.448654"
                                 z3="0.010919"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.063724"
                                 y3="-0.302613"
                                 z3="-0.231587"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.51403"
                                 y3="-0.238287"
                                 z3="-0.031758"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.016659"
                                 y3="0.582636"
                                 z3="-0.201023"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.013515"
                                 y3="-0.757637"
                                 z3="2.615709"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87005286</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214373</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086361</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214373</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086361</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17383123</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">0.03867287</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="U"
                                 id="a1"
                                 x3="-0.013425"
                                 y3="0.029131"
                                 z3="-0.004651"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.944013"
                                 y3="-0.90902"
                                 z3="-0.594858"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.2530"
                                 y3="1.85198"
                                 z3="-0.045301"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.076973"
                                 y3="0.100336"
                                 z3="2.165394"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.765835"
                                 y3="1.267399"
                                 z3="-0.415729"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.013934"
                                 y3="-0.001882"
                                 z3="-2.178024"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.13114"
                                 y3="-0.888706"
                                 z3="-2.573302"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.236239"
                                 y3="-1.791156"
                                 z3="0.028447"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.481951"
                                 y3="0.442803"
                                 z3="0.027677"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.058039"
                                 y3="-0.25267"
                                 z3="-0.346177"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514872"
                                 y3="-0.240521"
                                 z3="-0.025785"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.018203"
                                 y3="0.583728"
                                 z3="-0.17581"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.025402"
                                 y3="-0.765463"
                                 z3="2.609294"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87028327</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187067</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064628</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187067</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064628</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14575639</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">0.04063299</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="U"
                                 id="a1"
                                 x3="-0.016521"
                                 y3="0.031266"
                                 z3="-0.004998"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.927838"
                                 y3="-0.977959"
                                 z3="-0.533607"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.264069"
                                 y3="1.852596"
                                 z3="-0.048297"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.041754"
                                 y3="0.100821"
                                 z3="2.166204"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.801301"
                                 y3="1.175331"
                                 z3="-0.512999"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.039508"
                                 y3="0.006961"
                                 z3="-2.177088"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.159718"
                                 y3="-0.87923"
                                 z3="-2.573117"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.22657"
                                 y3="-1.790516"
                                 z3="0.025335"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.480105"
                                 y3="0.430463"
                                 z3="0.033159"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.062847"
                                 y3="-0.318655"
                                 z3="-0.20042"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.513455"
                                 y3="-0.254037"
                                 z3="-0.024742"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.041664"
                                 y3="0.541374"
                                 z3="-0.232898"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.066251"
                                 y3="-0.767454"
                                 z3="2.603978"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87038491</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00186964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054893</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00186964</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054893</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09809921</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">0.02264216</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="U"
                                 id="a1"
                                 x3="-0.014807"
                                 y3="0.031364"
                                 z3="-0.005655"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.915974"
                                 y3="-0.975507"
                                 z3="-0.548935"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.255902"
                                 y3="1.853373"
                                 z3="-0.047251"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.056174"
                                 y3="0.106717"
                                 z3="2.166069"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.809318"
                                 y3="1.221348"
                                 z3="-0.4149"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.020978"
                                 y3="0.009364"
                                 z3="-2.176964"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.141173"
                                 y3="-0.876057"
                                 z3="-2.575541"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.229756"
                                 y3="-1.791044"
                                 z3="0.029056"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.472609"
                                 y3="0.422247"
                                 z3="0.036031"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.04885"
                                 y3="-0.303202"
                                 z3="-0.276137"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.50822"
                                 y3="-0.260043"
                                 z3="-0.023465"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.040015"
                                 y3="0.535537"
                                 z3="-0.223162"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.051051"
                                 y3="-0.761828"
                                 z3="2.603505"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87036433</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00169116</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059412</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00169116</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059412</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03171745</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">0.00751558</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="U"
                                 id="a1"
                                 x3="-0.015216"
                                 y3="0.032182"
                                 z3="-0.005997"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.912464"
                                 y3="-0.991669"
                                 z3="-0.537366"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.257549"
                                 y3="1.854317"
                                 z3="-0.046657"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.050105"
                                 y3="0.107257"
                                 z3="2.166158"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.818597"
                                 y3="1.225975"
                                 z3="-0.383182"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.021543"
                                 y3="0.008317"
                                 z3="-2.177078"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.146054"
                                 y3="-0.876014"
                                 z3="-2.57613"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.22943"
                                 y3="-1.789966"
                                 z3="0.029188"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.474123"
                                 y3="0.41456"
                                 z3="0.03915"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.055152"
                                 y3="-0.302423"
                                 z3="-0.282801"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.509759"
                                 y3="-0.264552"
                                 z3="-0.023636"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.049369"
                                 y3="0.522926"
                                 z3="-0.233833"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.059295"
                                 y3="-0.762267"
                                 z3="2.601069"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87035936</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153716</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051170</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153716</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051170</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06498397</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">0.02194801</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="U"
                                 id="a1"
                                 x3="-0.015504"
                                 y3="0.035017"
                                 z3="-0.006201"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.895192"
                                 y3="-1.050997"
                                 z3="-0.488159"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.262738"
                                 y3="1.85601"
                                 z3="-0.048687"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.042137"
                                 y3="0.106816"
                                 z3="2.167262"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.845161"
                                 y3="1.21801"
                                 z3="-0.318199"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.018363"
                                 y3="0.011546"
                                 z3="-2.179352"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.153276"
                                 y3="-0.871089"
                                 z3="-2.578188"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.231248"
                                 y3="-1.786247"
                                 z3="0.032372"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.475833"
                                 y3="0.38766"
                                 z3="0.041503"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.066411"
                                 y3="-0.316857"
                                 z3="-0.288958"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.511474"
                                 y3="-0.279893"
                                 z3="-0.025986"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.076618"
                                 y3="0.4741"
                                 z3="-0.285607"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.069846"
                                 y3="-0.765881"
                                 z3="2.595196"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87076283</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138700</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138700</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042437</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02379311</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">0.00568805</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="U"
                                 id="a1"
                                 x3="-0.015075"
                                 y3="0.034811"
                                 z3="-0.006027"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.897437"
                                 y3="-1.04989"
                                 z3="-0.488269"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.261154"
                                 y3="1.855842"
                                 z3="-0.0471"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.048326"
                                 y3="0.108078"
                                 z3="2.167051"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.838879"
                                 y3="1.227687"
                                 z3="-0.302793"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.015148"
                                 y3="0.01185"
                                 z3="-2.180591"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.145319"
                                 y3="-0.873156"
                                 z3="-2.576271"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.234241"
                                 y3="-1.785942"
                                 z3="0.033078"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.477005"
                                 y3="0.386661"
                                 z3="0.039135"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.068444"
                                 y3="-0.30691"
                                 z3="-0.312751"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.513059"
                                 y3="-0.27905"
                                 z3="-0.026604"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.074466"
                                 y3="0.476928"
                                 z3="-0.288371"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.064071"
                                 y3="-0.763252"
                                 z3="2.597598"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87076053</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00022783</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060941</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00022783</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03057477</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">0.00755812</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="U"
                                 id="a1"
                                 x3="-0.014491"
                                 y3="0.034547"
                                 z3="-0.005631"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.898581"
                                 y3="-1.052366"
                                 z3="-0.482316"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.258357"
                                 y3="1.855631"
                                 z3="-0.046186"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.056529"
                                 y3="0.109434"
                                 z3="2.166801"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.830663"
                                 y3="1.239932"
                                 z3="-0.283271"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.011638"
                                 y3="0.012263"
                                 z3="-2.181764"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.135829"
                                 y3="-0.875722"
                                 z3="-2.57299"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.236651"
                                 y3="-1.786006"
                                 z3="0.032582"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.477502"
                                 y3="0.386262"
                                 z3="0.035334"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.069672"
                                 y3="-0.292387"
                                 z3="-0.343326"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514331"
                                 y3="-0.27789"
                                 z3="-0.027175"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.070591"
                                 y3="0.478461"
                                 z3="-0.298374"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.055407"
                                 y3="-0.760048"
                                 z3="2.601133"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87078933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066388</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021307</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066388</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021307</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00418140</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">0.00100381</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="U"
                                 id="a1"
                                 x3="-0.014434"
                                 y3="0.034413"
                                 z3="-0.005541"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.899257"
                                 y3="-1.051497"
                                 z3="-0.48219"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.25796"
                                 y3="1.855515"
                                 z3="-0.04595"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.057619"
                                 y3="0.109579"
                                 z3="2.166751"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.828437"
                                 y3="1.240664"
                                 z3="-0.287452"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.011749"
                                 y3="0.012423"
                                 z3="-2.181832"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.13474"
                                 y3="-0.876015"
                                 z3="-2.572473"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.236655"
                                 y3="-1.786182"
                                 z3="0.03243"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.477552"
                                 y3="0.387303"
                                 z3="0.034467"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.069586"
                                 y3="-0.291491"
                                 z3="-0.344204"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514412"
                                 y3="-0.277207"
                                 z3="-0.027326"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.069103"
                                 y3="0.479981"
                                 z3="-0.299353"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.05411"
                                 y3="-0.759502"
                                 z3="2.60192"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87078969</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072467</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023228</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072467</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023228</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01006507</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">0.00384316</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="U"
                                 id="a1"
                                 x3="-0.014197"
                                 y3="0.033833"
                                 z3="-0.005124"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.901643"
                                 y3="-1.046901"
                                 z3="-0.483333"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.256201"
                                 y3="1.855028"
                                 z3="-0.045877"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.061034"
                                 y3="0.109426"
                                 z3="2.166747"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.820558"
                                 y3="1.246559"
                                 z3="-0.297517"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.012048"
                                 y3="0.012463"
                                 z3="-2.181494"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.132645"
                                 y3="-0.876856"
                                 z3="-2.57098"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.235494"
                                 y3="-1.787125"
                                 z3="0.031798"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.477326"
                                 y3="0.392575"
                                 z3="0.030905"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.06892"
                                 y3="-0.283983"
                                 z3="-0.352711"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.51449"
                                 y3="-0.273876"
                                 z3="-0.028435"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.062564"
                                 y3="0.486562"
                                 z3="-0.30453"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.049546"
                                 y3="-0.758445"
                                 z3="2.60459"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87079563</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073036</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027064</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04159295</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">0.00927725</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="U"
                                 id="a1"
                                 x3="-0.014023"
                                 y3="0.033426"
                                 z3="-0.004085"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.896286"
                                 y3="-1.059168"
                                 z3="-0.464613"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.254232"
                                 y3="1.854384"
                                 z3="-0.048912"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.060081"
                                 y3="0.1066"
                                 z3="2.167903"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.819167"
                                 y3="1.246897"
                                 z3="-0.321784"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014741"
                                 y3="0.014596"
                                 z3="-2.179225"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.138924"
                                 y3="-0.872852"
                                 z3="-2.571653"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.227302"
                                 y3="-1.789223"
                                 z3="0.031796"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.473926"
                                 y3="0.400235"
                                 z3="0.022866"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.066136"
                                 y3="-0.281526"
                                 z3="-0.351071"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.511942"
                                 y3="-0.271078"
                                 z3="-0.033506"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.054107"
                                 y3="0.479252"
                                 z3="-0.346123"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.046905"
                                 y3="-0.76104"
                                 z3="2.607167"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87059420</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133532</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044385</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133532</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044385</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01906854</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">0.00479590</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="U"
                                 id="a1"
                                 x3="-0.01407"
                                 y3="0.033595"
                                 z3="-0.004131"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.894798"
                                 y3="-1.069102"
                                 z3="-0.449516"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.255328"
                                 y3="1.854602"
                                 z3="-0.047288"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.057947"
                                 y3="0.106411"
                                 z3="2.167959"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.819439"
                                 y3="1.249295"
                                 z3="-0.313202"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.015312"
                                 y3="0.014094"
                                 z3="-2.179485"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.136239"
                                 y3="-0.873439"
                                 z3="-2.572609"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.226407"
                                 y3="-1.788822"
                                 z3="0.03251"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.474748"
                                 y3="0.398639"
                                 z3="0.022587"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.069893"
                                 y3="-0.279128"
                                 z3="-0.353786"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.512952"
                                 y3="-0.27105"
                                 z3="-0.034761"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.055986"
                                 y3="0.471158"
                                 z3="-0.365192"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.048828"
                                 y3="-0.760941"
                                 z3="2.607539"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87059651</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117199</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034504</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117199</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034504</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01093531</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">0.00354095</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="U"
                                 id="a1"
                                 x3="-0.014367"
                                 y3="0.033859"
                                 z3="-0.004817"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.894322"
                                 y3="-1.071543"
                                 z3="-0.447773"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.257625"
                                 y3="1.855024"
                                 z3="-0.04581"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.053731"
                                 y3="0.107562"
                                 z3="2.167629"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.823948"
                                 y3="1.246024"
                                 z3="-0.302267"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014855"
                                 y3="0.014258"
                                 z3="-2.180007"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.136331"
                                 y3="-0.872753"
                                 z3="-2.574086"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.228708"
                                 y3="-1.7877"
                                 z3="0.033886"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.476211"
                                 y3="0.394262"
                                 z3="0.027768"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.07184"
                                 y3="-0.284686"
                                 z3="-0.344953"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514114"
                                 y3="-0.272581"
                                 z3="-0.033169"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.063047"
                                 y3="0.467072"
                                 z3="-0.360486"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.054336"
                                 y3="-0.760358"
                                 z3="2.605641"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87059708</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041024</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00015994</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041024</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00015994</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00761433</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">0.00186886</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="U"
                                 id="a1"
                                 x3="-0.014282"
                                 y3="0.033667"
                                 z3="-0.004689"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.893895"
                                 y3="-1.072333"
                                 z3="-0.443677"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.256781"
                                 y3="1.854865"
                                 z3="-0.04607"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.054485"
                                 y3="0.107036"
                                 z3="2.167686"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.821415"
                                 y3="1.248777"
                                 z3="-0.303626"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014733"
                                 y3="0.01409"
                                 z3="-2.179726"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.135567"
                                 y3="-0.873226"
                                 z3="-2.573384"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.227995"
                                 y3="-1.788141"
                                 z3="0.033617"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.475738"
                                 y3="0.396458"
                                 z3="0.026844"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.07126"
                                 y3="-0.281287"
                                 z3="-0.348381"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514002"
                                 y3="-0.270913"
                                 z3="-0.033539"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.060648"
                                 y3="0.467073"
                                 z3="-0.368101"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.05301"
                                 y3="-0.760546"
                                 z3="2.606571"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87060046</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031767</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011166</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031767</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011166</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00379776</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">0.00134160</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="U"
                                 id="a1"
                                 x3="-0.014226"
                                 y3="0.033505"
                                 z3="-0.004656"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.893702"
                                 y3="-1.072094"
                                 z3="-0.441207"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.256054"
                                 y3="1.854757"
                                 z3="-0.046324"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.055178"
                                 y3="0.106687"
                                 z3="2.167648"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.819237"
                                 y3="1.251395"
                                 z3="-0.303012"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014488"
                                 y3="0.01376"
                                 z3="-2.179551"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.135132"
                                 y3="-0.873962"
                                 z3="-2.572414"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.227859"
                                 y3="-1.788462"
                                 z3="0.033223"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.47539"
                                 y3="0.398146"
                                 z3="0.026807"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.070128"
                                 y3="-0.278257"
                                 z3="-0.352179"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.513973"
                                 y3="-0.269452"
                                 z3="-0.033294"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.058956"
                                 y3="0.467886"
                                 z3="-0.371825"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.052083"
                                 y3="-0.760638"
                                 z3="2.607141"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87058647</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00009777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034360</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00009777</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00343181</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">0.00105649</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="U"
                                 id="a1"
                                 x3="-0.014273"
                                 y3="0.033392"
                                 z3="-0.004839"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.893042"
                                 y3="-1.071665"
                                 z3="-0.439137"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.255975"
                                 y3="1.854683"
                                 z3="-0.046219"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.054435"
                                 y3="0.106277"
                                 z3="2.167535"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.818453"
                                 y3="1.253698"
                                 z3="-0.29958"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.01411"
                                 y3="0.012976"
                                 z3="-2.179358"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.13516"
                                 y3="-0.874547"
                                 z3="-2.572546"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.228131"
                                 y3="-1.788559"
                                 z3="0.033203"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.475666"
                                 y3="0.399352"
                                 z3="0.028484"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.069507"
                                 y3="-0.276126"
                                 z3="-0.353496"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514254"
                                 y3="-0.267884"
                                 z3="-0.032539"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.05926"
                                 y3="0.468201"
                                 z3="-0.373714"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.052907"
                                 y3="-0.761123"
                                 z3="2.606832"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87059006</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00006617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024617</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00006617</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00464039</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">0.00119874</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="U"
                                 id="a1"
                                 x3="-0.014325"
                                 y3="0.033229"
                                 z3="-0.004874"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.892623"
                                 y3="-1.071805"
                                 z3="-0.435868"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.255927"
                                 y3="1.854524"
                                 z3="-0.046472"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.053703"
                                 y3="0.105684"
                                 z3="2.167531"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.817019"
                                 y3="1.254948"
                                 z3="-0.302068"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.01436"
                                 y3="0.012706"
                                 z3="-2.179118"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.136577"
                                 y3="-0.874589"
                                 z3="-2.57243"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.227837"
                                 y3="-1.788775"
                                 z3="0.033197"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.475868"
                                 y3="0.401148"
                                 z3="0.029094"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.068798"
                                 y3="-0.27468"
                                 z3="-0.353712"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514472"
                                 y3="-0.26613"
                                 z3="-0.032351"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.058676"
                                 y3="0.468328"
                                 z3="-0.378354"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.053478"
                                 y3="-0.761708"
                                 z3="2.606853"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87060257</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00008487</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033520</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00008487</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00881007</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">0.00197336</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="U"
                                 id="a1"
                                 x3="-0.014339"
                                 y3="0.033138"
                                 z3="-0.004804"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.89131"
                                 y3="-1.075072"
                                 z3="-0.42955"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.255756"
                                 y3="1.854417"
                                 z3="-0.047152"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.053421"
                                 y3="0.105505"
                                 z3="2.167625"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.816111"
                                 y3="1.25496"
                                 z3="-0.304306"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014268"
                                 y3="0.013598"
                                 z3="-2.179065"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.137371"
                                 y3="-0.87354"
                                 z3="-2.572445"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.227654"
                                 y3="-1.78889"
                                 z3="0.033389"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.475977"
                                 y3="0.401599"
                                 z3="0.029046"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.067735"
                                 y3="-0.274511"
                                 z3="-0.355111"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514576"
                                 y3="-0.265412"
                                 z3="-0.032636"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.05827"
                                 y3="0.465396"
                                 z3="-0.387165"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.053512"
                                 y3="-0.761775"
                                 z3="2.607207"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87059890</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031122</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011821</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031122</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011821</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00742176</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">0.00169908</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="U"
                                 id="a1"
                                 x3="-0.014313"
                                 y3="0.033279"
                                 z3="-0.004768"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.892107"
                                 y3="-1.073524"
                                 z3="-0.43534"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.255923"
                                 y3="1.854533"
                                 z3="-0.046958"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.054165"
                                 y3="0.106159"
                                 z3="2.167613"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.817308"
                                 y3="1.2532"
                                 z3="-0.303999"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014102"
                                 y3="0.013917"
                                 z3="-2.179342"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.136303"
                                 y3="-0.873267"
                                 z3="-2.572912"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.228144"
                                 y3="-1.788649"
                                 z3="0.033442"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.476112"
                                 y3="0.399919"
                                 z3="0.028558"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.068295"
                                 y3="-0.27646"
                                 z3="-0.35445"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514441"
                                 y3="-0.267156"
                                 z3="-0.032765"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.058825"
                                 y3="0.466703"
                                 z3="-0.379743"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.053049"
                                 y3="-0.761203"
                                 z3="2.606999"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87060555</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00012957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00004717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00012957</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00004717</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00340597</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">0.00108954</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="U"
                                 id="a1"
                                 x3="-0.014307"
                                 y3="0.033355"
                                 z3="-0.004791"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.890934"
                                 y3="-1.075729"
                                 z3="-0.432702"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.25614"
                                 y3="1.854586"
                                 z3="-0.046735"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.054247"
                                 y3="0.10635"
                                 z3="2.167567"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.817313"
                                 y3="1.253163"
                                 z3="-0.301977"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.013792"
                                 y3="0.013952"
                                 z3="-2.179486"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.135787"
                                 y3="-0.873207"
                                 z3="-2.573189"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.228277"
                                 y3="-1.788546"
                                 z3="0.033475"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.47659"
                                 y3="0.399029"
                                 z3="0.028938"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.067452"
                                 y3="-0.27636"
                                 z3="-0.357856"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514518"
                                 y3="-0.267525"
                                 z3="-0.032718"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.059023"
                                 y3="0.46469"
                                 z3="-0.382996"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.053164"
                                 y3="-0.761054"
                                 z3="2.606839"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87058826</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014733</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00005393</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014733</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00005393</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00402451</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">0.00145619</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="U"
                                 id="a1"
                                 x3="-0.01433"
                                 y3="0.033626"
                                 z3="-0.004777"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.889558"
                                 y3="-1.077684"
                                 z3="-0.434609"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.256825"
                                 y3="1.854733"
                                 z3="-0.047048"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.054328"
                                 y3="0.106949"
                                 z3="2.167592"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.819452"
                                 y3="1.249422"
                                 z3="-0.302344"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.013516"
                                 y3="0.014728"
                                 z3="-2.179703"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.135871"
                                 y3="-0.872046"
                                 z3="-2.574132"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.228641"
                                 y3="-1.788204"
                                 z3="0.033559"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.477241"
                                 y3="0.39618"
                                 z3="0.029305"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.065812"
                                 y3="-0.280384"
                                 z3="-0.359015"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514211"
                                 y3="-0.269917"
                                 z3="-0.032727"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.060317"
                                 y3="0.462441"
                                 z3="-0.380129"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.053532"
                                 y3="-0.760777"
                                 z3="2.606131"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87059258</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018996</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00006321</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018996</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00006321</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00412065</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">0.00123028</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="U"
                                 id="a1"
                                 x3="-0.014444"
                                 y3="0.033861"
                                 z3="-0.004872"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.889225"
                                 y3="-1.078023"
                                 z3="-0.436683"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.257739"
                                 y3="1.854873"
                                 z3="-0.046852"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.053193"
                                 y3="0.107072"
                                 z3="2.167528"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.821173"
                                 y3="1.246766"
                                 z3="-0.30233"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014215"
                                 y3="0.014399"
                                 z3="-2.179755"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.136526"
                                 y3="-0.87233"
                                 z3="-2.574285"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.228711"
                                 y3="-1.787918"
                                 z3="0.03342"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.477691"
                                 y3="0.394388"
                                 z3="0.030265"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.064985"
                                 y3="-0.283409"
                                 z3="-0.357855"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514112"
                                 y3="-0.271386"
                                 z3="-0.032357"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.061603"
                                 y3="0.461686"
                                 z3="-0.376008"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.055333"
                                 y3="-0.760965"
                                 z3="2.605319"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87060787</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00019853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00006696</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00019853</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00006696</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00338699</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">0.00102367</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="U"
                                 id="a1"
                                 x3="-0.014455"
                                 y3="0.033687"
                                 z3="-0.004832"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.889821"
                                 y3="-1.077295"
                                 z3="-0.435026"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.25729"
                                 y3="1.854761"
                                 z3="-0.046767"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.053172"
                                 y3="0.106701"
                                 z3="2.167541"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.819327"
                                 y3="1.248898"
                                 z3="-0.303728"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014614"
                                 y3="0.014146"
                                 z3="-2.179563"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.136864"
                                 y3="-0.872765"
                                 z3="-2.573708"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.228445"
                                 y3="-1.788137"
                                 z3="0.03341"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.47749"
                                 y3="0.396135"
                                 z3="0.029742"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.065138"
                                 y3="-0.281123"
                                 z3="-0.358754"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514278"
                                 y3="-0.269934"
                                 z3="-0.032536"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.060396"
                                 y3="0.46268"
                                 z3="-0.379395"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.055034"
                                 y3="-0.761088"
                                 z3="2.605875"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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">-2.87059460</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011341</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00003996</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011341</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00003996</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065295</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">0.00026983</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="U"
                                 id="a1"
                                 x3="-0.014458"
                                 y3="0.03366"
                                 z3="-0.004828"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.890106"
                                 y3="-1.076716"
                                 z3="-0.43567"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.257162"
                                 y3="1.854747"
                                 z3="-0.046677"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.053256"
                                 y3="0.106719"
                                 z3="2.167543"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.819115"
                                 y3="1.249431"
                                 z3="-0.303298"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.014715"
                                 y3="0.014069"
                                 z3="-2.179517"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.136999"
                                 y3="-0.872861"
                                 z3="-2.573614"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.228432"
                                 y3="-1.788169"
                                 z3="0.033414"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.477413"
                                 y3="0.396371"
                                 z3="0.02955"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.065265"
                                 y3="-0.280585"
                                 z3="-0.359164"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.514274"
                                 y3="-0.269797"
                                 z3="-0.032558"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.060262"
                                 y3="0.463248"
                                 z3="-0.378742"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.054857"
                                 y3="-0.761026"
                                 z3="2.605982"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="H6O6U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.02530999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.87059933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00007713</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00010000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00002397</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00006667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00007713</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00002397</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034894</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">0.00011903</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.042334</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="33">-169.783 -162.153 60.194 75.793 94.327 116.410 118.523 165.627 181.160 226.271 235.198 237.164 241.171 282.015 284.090 418.894 428.916 462.433 464.301 467.078 470.571 593.194 597.303 782.142 831.135 1550.586 1552.351 3631.476 3631.963 3655.928 3657.592 3715.584 3715.671</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="13">U H O O H O H O O H O H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.000 -0.001 -0.000 -0.059 0.321 -0.642 -0.005 -0.001 0.001 -0.006 0.014 -0.001 0.007 -0.014 -0.052 -0.001 -0.015 0.001 0.006 -0.015 0.002 0.011 0.001 0.001 -0.002 0.010 -0.001 0.003 -0.019 0.056 -0.002 -0.028 0.002 0.019 0.283 0.627 -0.002 0.016 0.003 0.000 0.002 0.000 0.010 -0.035 0.046 -0.007 0.000 -0.001 -0.002 -0.017 0.001 0.130 -0.270 -0.606 -0.005 0.017 -0.001 0.003 0.019 -0.003 0.011 0.003 -0.001 -0.009 0.020 -0.004 0.007 -0.339 0.647 0.001 -0.008 0.001 -0.003 -0.033 -0.046 0.003 -0.019 -0.003 0.005 -0.035 -0.005 -0.236 0.326 0.195 0.018 -0.034 -0.014 0.011 -0.063 -0.005 -0.222 0.341 -0.082 0.003 -0.055 -0.005 -0.003 -0.061 0.007 -0.006 -0.037 0.000 -0.052 0.322 0.044 0.165 0.388 0.259 -0.035 0.309 0.041 0.111 0.375 -0.048 0.004 -0.070 -0.016 -0.001 0.004 -0.034 -0.101 -0.063 0.430 0.001 0.004 -0.045 0.007 0.015 -0.035 0.107 -0.026 0.448 0.012 0.009 -0.035 0.013 0.008 -0.034 -0.004 0.004 -0.041 -0.008 -0.044 0.280 0.088 -0.032 0.406 0.013 -0.043 0.280 -0.131 -0.061 0.472 0.007 0.018 -0.031 -0.038 -0.006 0.001 -0.181 0.012 0.192 -0.095 -0.013 0.000 0.285 0.037 0.005 -0.113 -0.055 -0.278 0.418 0.055 0.007 0.522 0.069 0.009 -0.060 -0.009 0.001 -0.002 -0.008 -0.039 -0.164 -0.052 -0.213 -0.006 0.019 0.012 -0.131 0.032 0.242 0.358 0.046 0.006 -0.001 0.001 0.001 0.222 -0.271 -0.065 0.346 0.048 0.006 -0.009 0.003 0.001 -0.253 0.222 -0.214 0.060 0.013 0.001 -0.131 -0.010 -0.005 -0.363 -0.047 -0.003 -0.023 0.200 -0.036 0.139 0.275 0.077 0.034 -0.227 0.023 -0.200 -0.325 0.185 -0.246 -0.027 -0.001 0.007 0.000 0.000 -0.137 0.009 0.374 -0.000 -0.001 -0.001 -0.341 -0.047 -0.004 -0.053 -0.031 -0.317 0.174 0.022 0.002 0.244 0.031 0.004 0.060 0.008 0.001 0.023 -0.014 -0.193 -0.109 -0.033 -0.362 0.014 0.029 0.192 -0.076 0.025 0.328 -0.432 -0.060 -0.006 -0.007 0.052 -0.002 0.061 -0.033 -0.025 -0.010 0.064 -0.000 0.053 -0.391 0.013 0.067 -0.027 0.047 0.051 -0.391 0.003 0.066 -0.502 0.260 -0.014 0.058 0.002 0.003 -0.018 0.003 -0.047 -0.042 -0.030 0.004 -0.020 0.002 -0.060 -0.049 0.043 0.063 -0.516 -0.239 -0.057 -0.007 -0.001 -0.239 -0.053 0.109 0.560 0.076 0.013 0.069 0.006 0.001 -0.261 -0.018 -0.077 0.034 -0.001 0.000 0.088 0.005 0.004 0.538 0.073 0.009 -0.153 -0.021 0.030 -0.236 -0.018 -0.101 -0.148 -0.021 -0.040 -0.271 -0.059 0.076 0.156 0.016 -0.001 -0.001 -0.001 -0.033 -0.233 -0.062 0.446 -0.010 0.010 0.401 -0.012 0.082 -0.015 0.155 0.022 0.293 -0.001 -0.079 -0.033 -0.021 -0.057 -0.086 -0.003 0.002 0.204 -0.092 -0.013 -0.060 0.164 -0.002 0.318 0.149 0.021 -0.089 -0.220 -0.022 0.417 -0.003 0.050 -0.080 0.019 0.002 -0.006 0.237 0.039 -0.455 -0.014 -0.001 0.079 0.002 0.029 -0.010 0.115 0.038 0.373 0.068 -0.021 -0.002 0.151 -0.011 0.003 -0.019 -0.002 0.004 -0.159 -0.024 -0.080 0.158 0.013 0.346 -0.219 -0.024 0.111 0.187 -0.011 -0.520 0.015 0.033 -0.004 0.004 0.001 -0.019 -0.033 0.047 -0.129 -0.000 -0.003 -0.186 0.037 -0.259 -0.015 0.001 0.050 0.193 -0.024 0.267 -0.025 -0.030 0.382 -0.291 -0.011 0.012 0.536 -0.026 -0.020 -0.018 0.086 0.063 0.010 -0.041 -0.020 0.014 0.028 0.042 0.033 0.053 -0.385 -0.274 0.006 0.002 0.020 -0.134 -0.022 0.277 -0.004 0.000 -0.172 0.005 -0.028 0.044 0.132 0.061 0.574 0.008 0.033 0.003 0.034 0.018 0.047 -0.004 -0.006 -0.094 -0.258 -0.046 -0.122 0.210 0.029 0.473 0.153 0.014 -0.072 -0.104 0.009 0.334 0.007 -0.017 0.063 0.011 0.001 0.005 -0.522 -0.073 0.329 -0.014 -0.009 -0.020 -0.000 -0.001 -0.003 0.241 0.042 0.187 -0.010 0.001 0.020 -0.033 -0.007 0.031 -0.014 0.004 -0.018 0.101 0.013 -0.040 0.263 0.036 0.171 -0.196 -0.026 -0.083 -0.488 -0.049 0.341 -0.008 0.003 0.008 -0.030 -0.004 0.001 0.235 0.030 -0.160 0.040 0.003 -0.009 0.002 -0.001 -0.000 0.458 0.086 0.397 0.026 0.005 0.007 0.105 0.013 0.013 0.037 0.007 -0.005 0.172 0.021 -0.081 0.521 0.076 0.365 0.075 0.009 0.038 0.210 0.018 -0.165 0.024 0.003 0.003 -0.001 -0.000 0.000 -0.027 0.006 0.008 -0.007 -0.001 0.001 0.071 0.010 -0.004 0.021 -0.006 0.007 -0.035 -0.004 -0.002 0.428 0.053 0.015 0.010 0.001 0.001 -0.001 0.001 0.003 -0.025 -0.012 -0.009 -0.000 -0.001 -0.004 0.018 0.012 -0.004 -0.890 -0.114 -0.013 0.002 0.000 -0.000 0.132 -0.040 -0.014 0.010 0.001 0.001 -0.030 -0.004 -0.002 -0.200 0.031 -0.080 -0.067 -0.007 -0.001 0.840 0.103 0.031 -0.019 -0.003 0.001 0.005 -0.019 0.006 0.134 0.083 0.022 0.000 0.016 -0.005 -0.162 -0.074 0.061 0.384 0.050 0.003 0.001 -0.000 -0.079 -0.105 0.034 0.010 -0.006 0.021 -0.010 -0.004 0.021 0.490 -0.237 0.029 -0.096 -0.008 0.006 0.666 -0.035 0.169 0.295 0.005 -0.015 0.002 -0.002 -0.026 0.007 0.153 0.092 0.034 0.007 -0.016 0.007 0.157 0.061 -0.068 -0.041 -0.181 0.103 -0.001 0.003 0.005 -0.260 0.060 0.071 -0.015 0.035 0.005 0.007 0.000 -0.172 -0.582 0.099 -0.170 0.008 0.006 0.095 -0.124 -0.047 0.170 0.013 -0.018 -0.004 0.001 -0.070 -0.002 0.487 0.260 0.160 0.014 -0.033 -0.001 0.265 0.123 -0.068 -0.059 -0.007 -0.169 0.001 -0.003 0.002 0.043 -0.008 0.005 0.015 0.030 -0.005 -0.007 0.001 -0.196 0.604 -0.107 0.198 -0.018 0.009 0.173 0.178 0.033 0.180 -0.012 -0.051 0.003 -0.026 0.071 -0.002 -0.526 -0.278 -0.152 0.014 0.008 -0.002 -0.035 -0.017 0.025 0.133 0.013 -0.204 -0.000 -0.002 0.000 0.610 -0.137 -0.151 -0.024 -0.002 -0.003 0.011 0.002 -0.035 -0.149 0.026 -0.040 0.018 0.005 0.037 -0.238 -0.017 0.008 0.025 -0.010 0.002 -0.000 -0.018 -0.001 0.129 0.068 0.046 -0.005 0.075 0.000 -0.584 -0.281 0.164 -0.149 -0.019 -0.038 0.000 -0.001 -0.003 0.019 -0.002 -0.012 0.003 -0.022 0.005 -0.003 0.019 0.034 0.014 -0.002 0.003 -0.006 0.060 -0.048 0.013 -0.365 0.887 0.003 -0.019 0.013 0.001 0.002 0.001 -0.016 -0.006 -0.011 -0.002 0.002 0.001 -0.014 -0.007 0.002 0.017 -0.118 -0.234 -0.000 -0.000 0.005 -0.006 -0.001 0.006 0.002 -0.012 -0.008 -0.008 0.060 0.033 -0.003 -0.000 -0.006 0.002 -0.017 -0.010 -0.003 0.101 -0.270 0.002 -0.011 -0.021 0.001 0.000 -0.000 0.005 0.000 0.006 -0.001 -0.000 -0.000 0.003 0.001 -0.006 0.062 -0.397 -0.865 -0.000 0.001 0.000 -0.024 -0.011 0.002 -0.089 0.668 -0.015 -0.002 0.003 0.131 0.021 0.012 0.003 0.002 -0.002 -0.132 0.005 -0.012 -0.130 0.091 -0.680 0.015 0.030 0.004 -0.001 0.027 -0.004 0.003 -0.030 -0.003 -0.001 -0.025 0.006 0.003 -0.001 -0.004 0.135 -0.012 0.089 -0.002 -0.073 0.019 0.012 0.085 -0.636 0.015 0.004 -0.032 -0.013 -0.073 0.014 -0.015 0.004 -0.031 0.015 -0.007 0.095 -0.260 0.083 -0.622 0.014 0.001 -0.010 -0.000 0.062 0.036 0.014 0.002 -0.010 0.000 0.070 0.035 -0.013 -0.018 0.112 0.268 -0.000 0.000 -0.000 0.010 -0.007 0.006 -0.001 -0.001 0.000 0.000 0.000 -0.000 -0.526 0.340 0.326 -0.000 0.000 0.000 -0.000 -0.000 0.001 -0.001 0.001 0.000 0.060 0.011 -0.038 -0.388 -0.509 0.294 -0.001 -0.000 -0.001 0.008 0.009 0.006 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.504 -0.390 0.308 0.001 -0.001 0.000 -0.000 -0.000 -0.000 0.010 -0.006 -0.006 0.000 0.000 0.000 -0.000 -0.000 0.001 0.000 0.001 0.000 -0.001 -0.000 0.001 0.007 0.010 -0.006 -0.060 -0.005 -0.039 0.406 0.464 0.336 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.175 0.427 0.190 0.000 0.000 -0.000 0.000 0.000 -0.000 0.156 0.446 -0.153 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.027 -0.006 0.021 0.280 -0.355 -0.178 -0.028 -0.002 -0.022 0.274 -0.403 0.165 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.169 0.414 0.184 -0.000 0.000 0.000 -0.000 0.002 -0.001 -0.161 -0.460 0.158 -0.000 0.002 0.001 0.005 -0.033 -0.015 0.000 -0.000 0.000 0.028 0.006 -0.021 -0.288 0.366 0.184 -0.027 -0.001 -0.022 0.265 -0.390 0.160 0.004 -0.029 0.015 -0.000 0.000 0.000 -0.001 -0.003 -0.001 0.000 -0.000 0.000 0.004 -0.035 0.018 0.001 0.003 -0.001 -0.006 0.043 0.020 0.095 -0.688 -0.314 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.002 -0.003 -0.001 0.000 0.000 0.000 -0.002 0.003 -0.001 -0.071 0.569 -0.294 -0.000 0.000 -0.000 -0.008 -0.021 -0.009 0.000 -0.001 0.000 -0.005 0.042 -0.022 0.008 0.023 -0.008 -0.005 0.036 0.017 0.080 -0.581 -0.265 -0.000 0.001 0.000 -0.001 -0.000 0.001 0.014 -0.018 -0.009 0.001 0.000 0.001 -0.013 0.020 -0.008 0.084 -0.672 0.348 0.000 -0.000 -0.000 0.275 0.588 0.293 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.026 -0.064 0.025 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.001 0.007 0.000 0.046 -0.052 -0.030 0.007 -0.070 -0.003 -0.387 0.517 -0.245 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.029 -0.063 -0.031 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.244 -0.604 0.236 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.012 0.069 0.003 0.428 -0.491 -0.281 -0.001 0.007 0.000 0.041 -0.055 0.026 0.000 -0.000 0.000</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="33"
                            units="nonsi:cm-1">-169.782731 -162.152661 60.194205 75.792709 94.326607 116.410073 118.523320 165.627428 181.160122 226.271070 235.197572 237.164378 241.171135 282.014988 284.090056 418.893522 428.915828 462.433190 464.301478 467.077876 470.570977 593.193822 597.303182 782.142204 831.135451 1550.586067 1552.350879 3631.476335 3631.962674 3655.927900 3657.591799 3715.584309 3715.671324</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="33"
                            units="nonsi2:1e-40.esu2.cm2">1206.872548 1806.272791 680.962968 2022.355860 1655.524628 268.550075 178.848227 41.681466 1206.833296 197.244222 4493.354386 259.618952 4215.240484 1827.039951 440.325990 344.649671 1962.106588 4709.802199 319.121538 189.797727 305.037556 316.758463 1106.572550 0.172245 3729.673576 343.796422 352.597210 215.352585 59.136960 178.449120 96.480739 177.597608 273.443780</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="33"
                            units="nonsi2:km.mole-1">-51.360944 -73.415116 10.274395 38.420506 39.142443 7.835991 5.313327 1.730427 54.800934 11.186942 264.899767 15.433482 254.815449 129.151158 31.355117 36.187583 210.946702 545.920918 37.139346 22.220733 35.979616 47.098049 165.673402 0.033768 776.999431 133.621179 137.197701 196.024962 53.836702 163.527238 88.453277 165.402589 254.673297</array>
                  </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>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double"
                                dictRef="cc:temp"
                                units="nonsi2:cal.mol-1.K-1">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">43.366</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">28.972</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">39.589</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">111.928</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">53.328</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">55.106</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">35.698</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">41.660</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="U"
                        id="a1"
                        x3="-0.014458"
                        y3="0.03366"
                        z3="-0.004828"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-2.890106"
                        y3="-1.076716"
                        z3="-0.43567"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.257162"
                        y3="1.854747"
                        z3="-0.046677"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.053256"
                        y3="0.106719"
                        z3="2.167543"/>
                  <atom elementType="H"
                        id="a5"
                        x3="2.819115"
                        y3="1.249431"
                        z3="-0.303298"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.014715"
                        y3="0.014069"
                        z3="-2.179517"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.136999"
                        y3="-0.872861"
                        z3="-2.573614"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.228432"
                        y3="-1.788169"
                        z3="0.033414"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.477413"
                        y3="0.396371"
                        z3="0.02955"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.065265"
                        y3="-0.280585"
                        z3="-0.359164"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.514274"
                        y3="-0.269797"
                        z3="-0.032558"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.060262"
                        y3="0.463248"
                        z3="-0.378742"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.054857"
                        y3="-0.761026"
                        z3="2.605982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
               </bondArray>
               <formula concise="H6O6U"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.02530999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/4H2O.2O.U/h4*1H2;;;/q;;;;;;+2/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;9;4;6;3;8;1/rA:13UHO1OHOHO1O3HO3HH/rB:;s1;s1;;s1;s6;s1;s1s5;s9;s1s2;s11;s4;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00014854153807</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00019149139824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00020915317891</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">U H O O H O H O O H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">2.1140 0.2896 -0.6466 -0.6801 0.2913 -0.6817 0.1961 -0.6543 -0.5014 0.2891 -0.5021 0.2917 0.1944</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="13">11.9780 0.6144 3.9045 3.8112 0.6128 3.8110 0.6815 3.9034 3.7356 0.6148 3.7358 0.6125 0.6829</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="13">29.7803 0.0960 4.7049 4.8397 0.0959 4.8414 0.1224 4.7133 4.7351 0.0960 4.7355 0.0958 0.1227</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="13">31.4363 0.0000 0.0371 0.0292 0.0000 0.0294 0.0000 0.0376 0.0308 0.0000 0.0308 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="13">16.6914 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="13">U H O O H O H O O H O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="13">3.315906 0.149983 -1.020163 -0.727428 0.149534 -0.728159 0.073025 -1.025296 -0.280057 0.150189 -0.279956 0.149669 0.072754</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="13">2.446130 0.427607 -0.799241 -0.900358 0.428324 -0.914565 0.379743 -0.824788 -0.741873 0.427993 -0.741267 0.428318 0.383977</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="13">2.847231 0.400973 -0.843687 -0.962266 0.406752 -0.968796 0.345571 -0.834454 -0.739576 0.373578 -0.734550 0.374950 0.334274</array>
                  </list>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.51283029 6.17679095 0.61818871 -14.53104243 0.18612539 -15.98178786</array>
               </module>
               <module cmlx:templateRef="sfo.population" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">50</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">44.44 22.95 22.44 3.54 3.47 -2.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">5 2 2 1 1 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">P:z S S S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-23.384 -24.111 -24.111 -6.626 -6.626 -0.797</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 1.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">1 10 9 4 7 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">U O O H H U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.730</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">51</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">40.64 40.63 7.47 7.45 -1.40 -1.17 1.09 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">2 2 1 1 6 7 4 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S D:z2 S D:z2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-24.111 -24.111 -6.626 -6.626 11.565 -4.360 -2.478 10.872</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 1.00 1.00 0.00 2.00 0.20 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">9 10 7 4 1 1 1 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O H H U U U H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">52</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">89.48 1.60 1.34 1.34 1.31 1.31</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">5 5 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">P:x P:y P:x P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-23.384 -23.384 -9.164 -9.164 -24.111 -24.111</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 1.33 1.33 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">1 1 12 13 13 12</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">U U O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.707</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">53</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="5">45.08 45.02 4.50 1.43 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="5">2 2 4 4 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">S S D:x2-y2 D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-24.111 -24.111 -2.478 -2.478 -47.813</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">2.00 2.00 0.20 0.20 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">8 11 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">O O U U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.327</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">54</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">46.48 18.25 17.80 3.78 3.67 2.20 2.05 1.15 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">5 2 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:z S S S S P:z P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-23.384 -24.111 -24.111 -6.626 -6.626 -9.164 -9.164 -9.164 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 2.00 1.00 1.00 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">1 9 10 7 4 9 10 10 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">U O O H H O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.467</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">55</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">29.60 27.88 27.50 4.21 4.10 2.29 1.17</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">5 2 2 1 1 6 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">P:y S S P:y P:y P:y F:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-23.384 -24.111 -24.111 -9.164 -9.164 -0.797 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 1.33 1.33 0.00 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">1 8 11 11 8 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">U O O O O U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.274</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">56</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">34.83 30.32 7.16 7.16 6.14 6.14 1.19 1.19 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">P:y P:y S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-9.164 -9.164 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.33 1.33 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">12 13 5 3 6 2 5 3 6 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">O O H H H H H H H H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">57</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">35.04 29.62 7.19 7.18 6.18 6.17 1.28 1.26 1.11 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">P:y P:y S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-9.164 -9.164 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.33 1.33 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">13 12 2 6 5 3 2 6 5 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">O O H H H H H H H H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.534</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">58</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">29.40 29.20 8.17 7.33 3.51 3.50 2.82 1.34 1.33 1.32 1.32 1.21 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 2 2 4 1 1 1 1 5 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:x P:z P:z S S D:x2-y2 S S S S D:x2-y2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-9.164 -9.164 -9.164 -9.164 -24.111 -24.111 -2.478 -6.626 -6.626 -6.626 -6.626 1.448 -2.478</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.33 1.33 1.33 1.33 2.00 2.00 0.20 1.00 1.00 1.00 1.00 0.00 0.20</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">12 13 13 12 12 13 1 3 6 5 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O O O O O U H H H H U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">59</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">20.83 17.68 13.77 12.82 7.30 6.71 3.81 2.79 2.52 1.70 1.63 1.57 1.32 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 4 2 2 2 2 2 1 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:y P:y P:z P:z S S D:z2 S S F:z2y S S P:y D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-9.164 -9.164 -9.164 -9.164 -6.626 -6.626 -2.478 -24.111 -24.111 -3.453 2.536 2.536 -9.164 1.448</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.33 1.00 1.00 0.20 2.00 2.00 0.43 0.00 0.00 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">10 9 9 10 4 7 1 10 9 1 4 7 8 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O H H U O O U H H O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">60</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">23.69 23.43 12.98 11.93 4.47 4.45 2.06 2.06 2.06 2.06 1.60 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 2 2 1 1 1 1 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">P:x P:x P:z P:z S S S S S S F:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-9.164 -9.164 -9.164 -9.164 -24.111 -24.111 -6.626 -6.626 -6.626 -6.626 -3.453 -23.384</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 0.43 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">12 13 13 12 13 12 6 2 5 3 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O H H H H U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.830</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">61</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">24.72 24.13 7.35 7.18 6.82 6.18 4.41 4.30 4.08 2.88 2.72 1.15 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 4 1 2 2 1 2 1 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:y P:y S P:z S D:yz P:z S S P:z F:z3 P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-9.164 -9.164 -6.626 -9.164 -6.626 -2.478 -9.164 -24.111 -24.111 -9.164 -3.453 -9.164 -23.384</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.33 1.33 1.00 1.33 1.00 0.20 1.33 2.00 2.00 1.33 0.43 1.33 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">9 10 7 11 4 1 9 9 10 10 1 8 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O H O H U O O O O U O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.947</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">62</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">30.04 29.75 7.50 7.07 6.47 5.68 1.35</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 1 1 1 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">P:z P:z P:x P:y P:x P:y D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-9.164 -9.164 -9.164 -9.164 -9.164 -9.164 -2.478</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">1.33 1.33 1.33 1.33 1.33 1.33 0.20</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">13 12 13 11 12 8 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O O O O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.873</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">63</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">28.77 26.53 13.32 12.77 3.56 2.71 2.57 2.40 1.77</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 4 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:z P:z P:x P:x D:xz P:x P:x P:x F:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-9.164 -9.164 -9.164 -9.164 -2.478 -9.164 -9.164 -9.164 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">1.33 1.33 1.33 1.33 0.20 1.33 1.33 1.33 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">12 13 13 12 1 11 9 10 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O O U O O O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.701</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">64</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">32.61 19.51 5.20 4.93 4.88 4.63 3.99 2.83 2.65 2.36 2.14 1.79 1.72 1.37 1.35</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 6 1 4 6 5 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:y P:y P:z P:z P:z P:y P:y P:x P:x D:x2-y2 P:z D:z2 D:z2 D:z2 F:z2y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-9.164 -9.164 -9.164 -9.164 -9.164 -9.164 -9.164 -9.164 -9.164 11.565 -9.164 -2.478 11.565 1.448 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.20 0.00 0.00 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">11 8 12 13 10 10 9 13 12 1 9 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O O O O O O U O U U U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.509</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">65</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">41.07 39.07 14.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">1 1 4 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">P:x P:x D:xy D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-9.164 -9.164 -2.478 -2.478</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">1.33 1.33 0.20 0.20</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">11 8 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">O O U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">66</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">59.73 9.95 7.84 6.56 6.06 4.81</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">1 2 1 1 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">P:z F:z3 P:z P:z D:yz F:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-9.164 -3.453 -9.164 -9.164 -2.478 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">1.33 0.43 1.33 1.33 0.20 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">8 1 9 10 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O U O O U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">67</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">37.28 32.87 15.50 3.37 2.73 1.73 1.29 1.16 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 2 2 2 1 5 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:x P:x F:x F:z2x F:y P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-9.164 -9.164 -3.453 -3.453 -3.453 -9.164 -23.384 -9.164 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">1.33 1.33 0.43 0.43 0.43 1.33 2.00 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">8 11 1 1 1 9 1 13 12</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O U U U O U O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">68</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">73.02 6.55 4.19 4.07 3.64 2.26 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 2 1 1 4 2 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">P:z F:z P:y P:y D:yz F:z3 P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-9.164 -3.453 -9.164 -9.164 -2.478 -3.453 -0.797</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">1.33 0.43 1.33 1.33 0.20 0.43 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">11 1 10 9 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O U O O U U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.916</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">69</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">22.23 21.48 20.69 8.54 7.21 5.42 2.32 1.64 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 2 1 2 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:z P:y P:z P:y P:y F:z2y P:y F:y D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-9.164 -9.164 -9.164 -9.164 -9.164 -3.453 -9.164 -3.453 -2.478</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">1.33 1.33 1.33 1.33 1.33 0.43 1.33 0.43 0.20</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">10 8 9 9 10 1 11 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O O O U O U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">70</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">67.49 13.84 6.39 2.86 2.80 1.59 1.48 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 4 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">P:x P:x D:xz P:z P:z P:x F:z2x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-9.164 -9.164 -2.478 -9.164 -9.164 10.872 -3.453 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">1.33 1.33 0.20 1.33 1.33 0.00 0.43 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">10 9 1 12 13 4 1 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O U O O H U O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">71</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="5">66.91 14.70 7.18 1.63 1.17</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="5">1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">P:x P:x F:z2x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-9.164 -9.164 -3.453 10.872 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">1.33 1.33 0.43 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">9 10 1 7 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">O O U H O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.847</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">72</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">23.85 21.83 15.84 9.05 8.16 4.22 3.51 3.49 3.38 2.49</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">2 1 1 2 5 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">F:y P:y P:y F:z2y P:y F:x P:y P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-3.453 -9.164 -9.164 -3.453 -23.384 -3.453 -9.164 -9.164 -9.164 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">0.43 1.33 1.33 0.43 2.00 0.43 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">1 11 8 1 1 1 10 9 10 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">U O O U U U O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.611</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">73</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">24.66 24.32 19.15 7.93 6.23 5.89 4.99 3.47</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 1 1 2 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">P:z P:z P:z P:y P:y F:z3 F:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-9.164 -9.164 -9.164 -9.164 -9.164 -3.453 -3.453 -23.384</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">1.33 1.33 1.33 1.33 1.33 0.43 0.43 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">10 9 8 9 10 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O O U U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.890</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">74</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">92.39 6.77</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">F:xyz F:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-3.453 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">0.43 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.766</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">75</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">58.80 30.03 5.37 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">F:z2y F:y F:x F:z2x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-3.453 -3.453 -3.453 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">0.43 0.43 0.43 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">U U U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.311</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">76</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">80.04 4.37 4.14 4.05 2.45 1.44</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 1 1 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">F:z2x P:x P:x F:x F:z2x F:z2y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-3.453 -9.164 -9.164 -3.453 8.056 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">0.43 1.33 1.33 0.43 0.00 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">1 10 9 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">U O O U U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.294</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">77</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">54.88 24.34 4.03 3.38 3.35 2.50 1.56 1.50</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">2 2 2 1 1 1 1 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">F:z F:z3 F:xyz P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-3.453 -3.453 -3.453 -9.164 -9.164 -9.164 -9.164 -0.797</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">0.43 0.43 0.43 1.33 1.33 1.33 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">1 1 1 9 10 8 11 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">U U U O O O O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">78</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">57.90 10.26 9.77 9.50 3.92 3.57</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 1 1 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">F:x F:y P:x P:x F:x F:z2x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-3.453 -3.453 -9.164 -9.164 8.056 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">0.43 0.43 1.33 1.33 0.00 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">1 1 8 11 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">U U O O U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.972</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">79</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">48.50 18.69 8.39 7.01 4.00 2.91 2.86 1.60 1.36 1.16 1.15 -1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 1 1 3 1 1 3 2 1 1 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">F:z3 F:z P:z P:z F:z3 P:z P:z F:z F:xyz S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-3.453 -3.453 -9.164 -9.164 8.056 -9.164 -9.164 8.056 -3.453 -6.626 -6.626 -0.797</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">0.43 0.43 1.33 1.33 0.00 1.33 1.33 0.00 0.43 1.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">1 1 11 8 1 10 9 1 1 4 7 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">U U O O U O O U U H H U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.027</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">80</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">35.50 20.32 5.45 5.44 4.89 4.87 2.76 2.22 2.21 2.10 2.05 1.68 1.67 1.56 1.22 -1.17 -1.16 1.12 1.08 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">7 8 1 1 1 1 4 2 2 1 2 2 2 1 4 3 3 5 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S S S S S D:x2-y2 S S S S S S S D:z2 S S D:x2-y2 S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-4.360 0.590 -6.626 -6.626 -6.626 -6.626 -2.478 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -2.478 21.444 21.444 1.448 -24.111 -24.111</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 0.00 1.00 1.00 1.00 1.00 0.20 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.20 0.00 0.00 0.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">1 1 5 2 3 6 1 2 5 4 4 3 6 7 1 12 13 1 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">U U H H H H U H H H H H H H U O O U O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">81</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">14.46 14.45 14.21 14.09 10.52 10.51 10.35 10.26 -7.62 1.32 1.30 1.26</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 2 2 2 2 6 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S P:x P:x P:x F:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 -0.797 -9.164 -9.164 -3.453</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.43</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">5 2 3 6 2 5 3 6 1 12 13 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">H H H H H H H H U O O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.425</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">82</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">16.83 14.91 13.90 11.12 6.38 5.05 3.79 3.73 2.96 2.82 2.66 2.65 2.63 1.97 1.83 1.79 1.48 -1.48 1.19 -1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">2 1 1 2 1 5 1 2 2 5 1 5 1 8 4 2 2 7 4 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">F:y P:y P:y F:z2y S P:y S S F:x D:z2 S D:x2-y2 S S D:x2-y2 S S P:y D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-3.453 -9.164 -9.164 -3.453 -6.626 -23.384 -6.626 2.536 -3.453 1.448 -6.626 1.448 -6.626 0.590 -2.478 2.536 -24.111 15.964 -2.478 21.444</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.43 1.33 1.33 0.43 1.00 2.00 1.00 0.00 0.43 0.00 1.00 0.00 1.00 0.00 0.20 0.00 2.00 0.00 0.20 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">1 8 11 1 7 1 4 7 1 1 6 1 3 1 1 4 11 1 1 11</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">U O O U H U H H U U H U H U U H O U U O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.532</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">83</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">17.95 9.32 8.57 7.62 7.12 6.67 6.60 6.05 5.82 4.57 4.52 3.34 -2.12 2.03 2.02 1.98 -1.73 1.16 -1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">5 8 5 4 1 1 2 1 2 2 4 7 2 1 1 5 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">D:z2 S D:x2-y2 D:z2 P:y S F:y P:y F:z2y S D:x2-y2 S S S S P:y S F:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">1.448 0.590 1.448 -2.478 -9.164 -6.626 -3.453 -9.164 -3.453 2.536 -2.478 -4.360 2.536 -6.626 -6.626 -23.384 -6.626 -3.453 9.658</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.00 0.00 0.00 0.20 1.33 1.00 0.43 1.33 0.43 0.00 0.20 2.00 0.00 1.00 1.00 2.00 1.00 0.43 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">1 1 1 1 11 7 1 8 1 7 1 1 4 2 5 1 4 1 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">U U U U O H U O U H U U H H H U H U O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">84</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">83.83 6.01 5.77 -2.27 2.08 -2.02 1.50</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">4 1 1 2 5 2 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">D:xz P:x P:x P:x D:xz P:x D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-2.478 -9.164 -9.164 9.658 1.448 9.658 -2.478</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">0.20 1.33 1.33 0.00 0.00 0.00 0.20</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">1 10 9 10 1 9 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">U O O O U O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.649</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">85</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">32.63 25.46 24.78 20.22 -17.71 4.20 -2.74 2.59 1.92 1.83 1.68 1.59 -1.32 1.27 1.27 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 2 2 6 5 2 5 4 1 1 1 2 4 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S P:z D:z2 P:z D:x2-y2 D:z2 P:z P:z P:y P:z D:x2-y2 P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-6.626 -6.626 2.536 2.536 -0.797 1.448 9.658 1.448 -2.478 -9.164 -9.164 10.872 9.658 -2.478 -9.164 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.20 1.33 1.33 0.00 0.00 0.20 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">4 7 4 7 1 1 10 1 1 10 9 4 9 1 10 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">H H H H U U O U U O O H O U O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.269</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">86</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">59.08 7.67 6.98 6.65 6.32 4.22 -3.51 -3.18 2.19 2.05 2.01 1.52 1.34 1.21 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">5 1 1 1 1 5 2 2 1 4 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">D:xy S S S S D:x2-y2 P:y P:y P:y D:xy P:y S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">1.448 -6.626 -6.626 -6.626 -6.626 1.448 9.658 9.658 -9.164 -2.478 -9.164 2.536 2.536 2.536 2.536</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.33 0.20 1.33 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">1 6 2 3 5 1 13 12 13 1 12 6 2 3 5</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">U H H H H U O O O U O H H H H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.296</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">87</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">12.98 12.08 9.62 8.86 6.77 6.19 6.01 5.89 5.64 5.21 4.52 4.27 -3.59 3.23 -3.18 2.52 2.33 1.85 1.78 1.66 1.55 -1.09 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 6 5 1 2 2 5 8 2 2 1 2 2 2 1 4 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">S S S S P:y D:x2-y2 S S S D:yz S S P:y S P:y S S P:y D:x2-y2 P:y S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-6.626 -6.626 -6.626 -6.626 -0.797 1.448 -6.626 2.536 2.536 1.448 0.590 2.536 9.658 -6.626 9.658 2.536 2.536 -9.164 -2.478 -9.164 2.536 9.658 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.20 1.33 0.00 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">3 6 5 2 1 1 7 3 6 1 1 7 12 4 13 5 2 12 1 13 4 10 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">H H H H U U H H H U U H O H O H H O U O H O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.434</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">88</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">49.00 32.69 6.90 5.52 5.09 -2.85 -2.83 2.65 1.58 1.47 -1.30 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">5 5 4 4 8 2 2 5 6 5 1 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">D:z2 D:x2-y2 D:z2 D:x2-y2 S P:y P:y D:xy D:x2-y2 D:yz S D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">1.448 1.448 -2.478 -2.478 0.590 9.658 9.658 1.448 11.565 1.448 -6.626 11.565</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">0.00 0.00 0.20 0.20 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">1 1 1 1 1 11 8 1 1 1 7 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">U U U U U O O U U U H U</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-48.8777</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">103.0593</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-68.9083</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-62.1138</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.2725</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-78.1130</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
