<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-11-09</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Oct18-2020 22:51:47</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="W"
                        id="a1"
                        x3="-1.0696"
                        y3="0.1460"
                        z3="0.1355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0023"
                        y3="-0.0762"
                        z3="1.8604"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.7958"
                        y3="-0.0336"
                        z3="-0.4919"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.5455"
                        y3="1.4339"
                        z3="0.0425"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.1751"
                        y3="0.9895"
                        z3="-2.2997"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.7313"
                        y3="-1.3406"
                        z3="-0.4851"/>
                  <atom elementType="O" id="a7" x3="0.0703" y3="2.3111" z3="0.3865"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.8706"
                        y3="2.3321"
                        z3="-0.1763"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.4806"
                        y3="3.0568"
                        z3="0.0753"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.6374"
                        y3="1.7710"
                        z3="-0.8739"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.5924"
                        y3="0.2960"
                        z3="-2.8503"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2411"
                        y3="0.9847"
                        z3="-2.5932"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9211"
                        y3="-0.9028"
                        z3="-0.9257"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7074"
                        y3="0.1820"
                        z3="-0.2818"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.9765"
                        y3="1.5925"
                        z3="0.8855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="H8O6W"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.8364</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH4O4W.2H2O/c1-5(2,3)4;;/h1-2H2;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-1.0696,.146,.1355;-1.0023,-.0762,1.8604;.7958,-.0336,-.4919;-2.5455,1.4339,.0425;-1.1751,.9895,-2.2997;-1.7313,-1.3406,-.4851;.0703,2.3111,.3865;.8706,2.3321,-.1763;-.4806,3.0568,.0753;-2.6374,1.771,-.8739;-1.5924,.296,-2.8503;-.2411,.9847,-2.5932;.9211,-.9028,-.9257;1.7074,.182,-.2818;-2.9765,1.5925,.8855;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:1.3,2.3,3.1,4.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2653" startLine="2651">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2657" startLine="2655">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2666" startLine="2659">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="W" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.W</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Oct18-2020 22:51:45</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">Tungsten</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Oct18-2020 22:51:44</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">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Oct18-2020 22:51:43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.67665352</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06242837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02804455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06242837</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02804455</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15755316</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">0.06084249</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="W"
                                 id="a1"
                                 x3="-1.022757"
                                 y3="0.138623"
                                 z3="0.145323"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.967587"
                                 y3="-0.065561"
                                 z3="1.834163"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.86653"
                                 y3="-0.168979"
                                 z3="-0.487023"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.549487"
                                 y3="1.432329"
                                 z3="0.008236"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.216523"
                                 y3="1.039691"
                                 z3="-2.236725"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.666731"
                                 y3="-1.324287"
                                 z3="-0.452597"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.062274"
                                 y3="2.322498"
                                 z3="0.344154"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.848525"
                                 y3="2.416635"
                                 z3="-0.232415"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.515725"
                                 y3="3.071277"
                                 z3="0.084265"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.727862"
                                 y3="1.745471"
                                 z3="-0.911189"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.608633"
                                 y3="0.342369"
                                 z3="-2.806912"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.302329"
                                 y3="1.142262"
                                 z3="-2.576529"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.973294"
                                 y3="-1.053988"
                                 z3="-0.926431"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.793285"
                                 y3="0.056689"
                                 z3="-0.207106"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.052789"
                                 y3="1.647379"
                                 z3="0.828513"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH4O4W.2H2O/c1-5(2,3)4;;/h1-2H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-1.0228,.1386,.1453;-.9676,-.0656,1.8342;.8665,-.169,-.487;-2.5495,1.4323,.0082;-1.2165,1.0397,-2.2367;-1.6667,-1.3243,-.4526;.0623,2.3225,.3442;.8485,2.4166,-.2324;-.5157,3.0713,.0843;-2.7279,1.7455,-.9112;-1.6086,.3424,-2.8069;-.3023,1.1423,-2.5765;.9733,-1.054,-.9264;1.7933,.0567,-.2071;-3.0528,1.6474,.8285;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:1.3,2.3,3.1,4.1;;</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">-2.69868919</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03887591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01591210</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03887591</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01591210</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21874208</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">0.06997331</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="W"
                                 id="a1"
                                 x3="-0.972382"
                                 y3="0.140058"
                                 z3="0.138545"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.975085"
                                 y3="-0.052557"
                                 z3="1.822688"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.949716"
                                 y3="-0.281169"
                                 z3="-0.469388"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.575412"
                                 y3="1.420738"
                                 z3="-0.000151"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.275725"
                                 y3="1.086782"
                                 z3="-2.165575"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.607412"
                                 y3="-1.323308"
                                 z3="-0.448767"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.109176"
                                 y3="2.294099"
                                 z3="0.253426"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.902002"
                                 y3="2.442027"
                                 z3="-0.306575"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.470955"
                                 y3="3.053921"
                                 z3="0.028207"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.868025"
                                 y3="1.736657"
                                 z3="-0.888261"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.609401"
                                 y3="0.382922"
                                 z3="-2.76458"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.42271"
                                 y3="1.361004"
                                 z3="-2.565244"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.08043"
                                 y3="-1.161005"
                                 z3="-0.905442"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.824301"
                                 y3="-0.019347"
                                 z3="-0.069709"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.175034"
                                 y3="1.661587"
                                 z3="0.748551"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH4O4W.2H2O/c1-5(2,3)4;;/h1-2H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9724,.1401,.1385;-.9751,-.0526,1.8227;.9497,-.2812,-.4694;-2.5754,1.4207,-.0002;-1.2757,1.0868,-2.1656;-1.6074,-1.3233,-.4488;.1092,2.2941,.2534;.902,2.442,-.3066;-.471,3.0539,.0282;-2.868,1.7367,-.8883;-1.6094,.3829,-2.7646;-.4227,1.361,-2.5652;1.0804,-1.161,-.9054;1.8243,-.0193,-.0697;-3.175,1.6616,.7486;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:1.3,2.3,3.1,4.1;;</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">-2.71180794</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05436717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01332204</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05436717</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01332204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11786741</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">0.04384791</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="W"
                                 id="a1"
                                 x3="-0.958044"
                                 y3="0.164258"
                                 z3="0.112057"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.987084"
                                 y3="-0.032527"
                                 z3="1.802611"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.978042"
                                 y3="-0.314006"
                                 z3="-0.467407"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.607493"
                                 y3="1.425861"
                                 z3="0.050918"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.254601"
                                 y3="1.087582"
                                 z3="-2.157546"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.597461"
                                 y3="-1.298569"
                                 z3="-0.486791"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.141381"
                                 y3="2.267104"
                                 z3="0.175527"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.934819"
                                 y3="2.437145"
                                 z3="-0.37682"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.437579"
                                 y3="3.038284"
                                 z3="-0.010372"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.985892"
                                 y3="1.749214"
                                 z3="-0.798451"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.542058"
                                 y3="0.376287"
                                 z3="-2.771314"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.447489"
                                 y3="1.45284"
                                 z3="-2.578766"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.134303"
                                 y3="-1.19121"
                                 z3="-0.889119"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.791553"
                                 y3="-0.050275"
                                 z3="0.030564"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.248912"
                                 y3="1.63042"
                                 z3="0.772635"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH4O4W.2H2O/c1-5(2,3)4;;/h1-2H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.958,.1643,.1121;-.9871,-.0325,1.8026;.978,-.314,-.4674;-2.6075,1.4259,.0509;-1.2546,1.0876,-2.1575;-1.5975,-1.2986,-.4868;.1414,2.2671,.1755;.9348,2.4371,-.3768;-.4376,3.0383,-.0104;-2.9859,1.7492,-.7985;-1.5421,.3763,-2.7713;-.4475,1.4528,-2.5788;1.1343,-1.1912,-.8891;1.7916,-.0503,.0306;-3.2489,1.6304,.7726;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:1.3,2.3,3.1,4.1;;</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">-2.71623785</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03997899</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00960989</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03997899</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00960989</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07728863</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">0.03394288</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="W"
                                 id="a1"
                                 x3="-0.954053"
                                 y3="0.195975"
                                 z3="0.081403"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.983642"
                                 y3="-0.005612"
                                 z3="1.77728"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.986221"
                                 y3="-0.311701"
                                 z3="-0.471183"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.623632"
                                 y3="1.437774"
                                 z3="0.088899"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.231042"
                                 y3="1.081174"
                                 z3="-2.15199"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.598105"
                                 y3="-1.26381"
                                 z3="-0.533109"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.162002"
                                 y3="2.238343"
                                 z3="0.113412"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.951051"
                                 y3="2.416051"
                                 z3="-0.442239"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.412353"
                                 y3="3.023601"
                                 z3="-0.019779"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.061737"
                                 y3="1.743422"
                                 z3="-0.737907"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.481482"
                                 y3="0.363639"
                                 z3="-2.773693"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.460945"
                                 y3="1.510927"
                                 z3="-2.580332"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.157427"
                                 y3="-1.198048"
                                 z3="-0.859614"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.742363"
                                 y3="-0.073417"
                                 z3="0.107853"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.27859"
                                 y3="1.584091"
                                 z3="0.808722"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH4O4W.2H2O/c1-5(2,3)4;;/h1-2H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9541,.196,.0814;-.9836,-.0056,1.7773;.9862,-.3117,-.4712;-2.6236,1.4378,.0889;-1.231,1.0812,-2.152;-1.5981,-1.2638,-.5331;.162,2.2383,.1134;.9511,2.4161,-.4422;-.4124,3.0236,-.0198;-3.0617,1.7434,-.7379;-1.4815,.3636,-2.7737;-.4609,1.5109,-2.5803;1.1574,-1.198,-.8596;1.7424,-.0734,.1079;-3.2786,1.5841,.8087;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:1.3,2.3,3.1,4.1;;</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">-2.71872721</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02463901</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00779452</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02463901</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00779452</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12926313</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">0.05473656</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="W"
                                 id="a1"
                                 x3="-0.947708"
                                 y3="0.254005"
                                 z3="0.024485"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.96456"
                                 y3="0.040674"
                                 z3="1.72808"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.999385"
                                 y3="-0.285101"
                                 z3="-0.475043"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.624656"
                                 y3="1.471061"
                                 z3="0.125033"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.212273"
                                 y3="1.066716"
                                 z3="-2.128637"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.5992"
                                 y3="-1.201381"
                                 z3="-0.61375"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.185377"
                                 y3="2.182936"
                                 z3="0.015394"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.953401"
                                 y3="2.369757"
                                 z3="-0.565213"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.364815"
                                 y3="2.995867"
                                 z3="0.009123"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.132514"
                                 y3="1.720733"
                                 z3="-0.680631"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.395176"
                                 y3="0.340018"
                                 z3="-2.762064"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.523443"
                                 y3="1.609523"
                                 z3="-2.5667"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.177343"
                                 y3="-1.197538"
                                 z3="-0.789681"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.647091"
                                 y3="-0.115752"
                                 z3="0.237116"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.284769"
                                 y3="1.490892"
                                 z3="0.850215"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH6O5W.H2O/c1-6(2,3,4)5;/h1-3H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3OO1O3HHHHHHHH/rB:s1;s1;s1;;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9477,.254,.0245;-.9646,.0407,1.7281;.9994,-.2851,-.475;-2.6247,1.4711,.125;-1.2123,1.0667,-2.1286;-1.5992,-1.2014,-.6138;.1854,2.1829,.0154;.9534,2.3698,-.5652;-.3648,2.9959,.0091;-3.1325,1.7207,-.6806;-1.3952,.34,-2.7621;-.5234,1.6095,-2.5667;1.1773,-1.1975,-.7897;1.6471,-.1158,.2371;-3.2848,1.4909,.8502;/R:/0/N:3,4,7,2,6,1;5/E:(1,2,3)(4,5);/CRV:1.3,2.3,3.3,4.1,5.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72111770</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01652496</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00657236</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01652496</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00657236</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05611501</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">0.01625386</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="W"
                                 id="a1"
                                 x3="-0.957924"
                                 y3="0.254666"
                                 z3="0.016997"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.961588"
                                 y3="0.042518"
                                 z3="1.720877"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.99495"
                                 y3="-0.269838"
                                 z3="-0.468825"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.611094"
                                 y3="1.490758"
                                 z3="0.107335"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.224545"
                                 y3="1.041568"
                                 z3="-2.129407"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.610685"
                                 y3="-1.203243"
                                 z3="-0.614924"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.174622"
                                 y3="2.175105"
                                 z3="0.029386"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.933696"
                                 y3="2.363704"
                                 z3="-0.562518"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.359635"
                                 y3="2.998559"
                                 z3="0.065238"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.099784"
                                 y3="1.726591"
                                 z3="-0.714924"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.398073"
                                 y3="0.313953"
                                 z3="-2.765406"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.549016"
                                 y3="1.60486"
                                 z3="-2.56287"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.168187"
                                 y3="-1.183119"
                                 z3="-0.793449"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.666705"
                                 y3="-0.105832"
                                 z3="0.229102"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.252331"
                                 y3="1.492159"
                                 z3="0.851114"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9579,.2547,.017;-.9616,.0425,1.7209;.995,-.2698,-.4688;-2.6111,1.4908,.1073;-1.2245,1.0416,-2.1294;-1.6107,-1.2032,-.6149;.1746,2.1751,.0294;.9337,2.3637,-.5625;-.3596,2.9986,.0652;-3.0998,1.7266,-.7149;-1.3981,.314,-2.7654;-.549,1.6049,-2.5629;1.1682,-1.1831,-.7934;1.6667,-.1058,.2291;-3.2523,1.4922,.8511;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72249297</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01063854</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00396235</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01063854</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00396235</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07533294</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">0.02009740</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="W"
                                 id="a1"
                                 x3="-0.963114"
                                 y3="0.25212"
                                 z3="0.010215"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.968637"
                                 y3="0.049049"
                                 z3="1.711731"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.000443"
                                 y3="-0.278415"
                                 z3="-0.455016"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.595398"
                                 y3="1.518385"
                                 z3="0.083668"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.23241"
                                 y3="1.015352"
                                 z3="-2.122796"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.615472"
                                 y3="-1.211705"
                                 z3="-0.599412"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.162348"
                                 y3="2.172179"
                                 z3="0.03275"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.899396"
                                 y3="2.377452"
                                 z3="-0.581267"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.344253"
                                 y3="3.007131"
                                 z3="0.140571"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.083151"
                                 y3="1.719821"
                                 z3="-0.747334"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.383911"
                                 y3="0.292024"
                                 z3="-2.769413"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.595973"
                                 y3="1.625888"
                                 z3="-2.551744"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.162449"
                                 y3="-1.185709"
                                 z3="-0.805713"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.697591"
                                 y3="-0.114608"
                                 z3="0.22284"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.226425"
                                 y3="1.503446"
                                 z3="0.838645"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9631,.2521,.0102;-.9686,.049,1.7117;1.0004,-.2784,-.455;-2.5954,1.5184,.0837;-1.2324,1.0154,-2.1228;-1.6155,-1.2117,-.5994;.1623,2.1722,.0328;.8994,2.3775,-.5813;-.3443,3.0071,.1406;-3.0832,1.7198,-.7473;-1.3839,.292,-2.7694;-.596,1.6259,-2.5517;1.1624,-1.1857,-.8057;1.6976,-.1146,.2228;-3.2264,1.5034,.8386;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72346489</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00654898</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00654898</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204081</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06767414</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">0.02172371</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="W"
                                 id="a1"
                                 x3="-0.965617"
                                 y3="0.260137"
                                 z3="-0.004389"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.980162"
                                 y3="0.072138"
                                 z3="1.698982"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.008368"
                                 y3="-0.278753"
                                 z3="-0.446582"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.59248"
                                 y3="1.543104"
                                 z3="0.071407"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.233292"
                                 y3="0.991025"
                                 z3="-2.115564"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.614878"
                                 y3="-1.210827"
                                 z3="-0.59897"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.169792"
                                 y3="2.160955"
                                 z3="0.016543"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.884494"
                                 y3="2.3808"
                                 z3="-0.61817"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.294437"
                                 y3="3.005375"
                                 z3="0.208245"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.101039"
                                 y3="1.701193"
                                 z3="-0.757551"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.347682"
                                 y3="0.273419"
                                 z3="-2.77576"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.663008"
                                 y3="1.666198"
                                 z3="-2.540163"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.158579"
                                 y3="-1.186943"
                                 z3="-0.79925"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.70275"
                                 y3="-0.125607"
                                 z3="0.238086"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.217907"
                                 y3="1.490194"
                                 z3="0.830864"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9656,.2601,-.0044;-.9802,.0721,1.699;1.0084,-.2788,-.4466;-2.5925,1.5431,.0714;-1.2333,.991,-2.1156;-1.6149,-1.2108,-.599;.1698,2.161,.0165;.8845,2.3808,-.6182;-.2944,3.0054,.2082;-3.101,1.7012,-.7576;-1.3477,.2734,-2.7758;-.663,1.6662,-2.5402;1.1586,-1.1869,-.7993;1.7027,-.1256,.2381;-3.2179,1.4902,.8309;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72389818</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00853739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00853739</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236431</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06401009</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">0.02027763</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="W"
                                 id="a1"
                                 x3="-0.966587"
                                 y3="0.263977"
                                 z3="-0.014184"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.993974"
                                 y3="0.096504"
                                 z3="1.691469"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.01442"
                                 y3="-0.28404"
                                 z3="-0.440183"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.595173"
                                 y3="1.559122"
                                 z3="0.0597"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.228707"
                                 y3="0.972366"
                                 z3="-2.114695"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.611303"
                                 y3="-1.215267"
                                 z3="-0.591963"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.180218"
                                 y3="2.158788"
                                 z3="0.00419"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.869866"
                                 y3="2.394779"
                                 z3="-0.65192"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.241809"
                                 y3="3.004408"
                                 z3="0.272255"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.12407"
                                 y3="1.676977"
                                 z3="-0.763704"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.313174"
                                 y3="0.263578"
                                 z3="-2.788519"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.721801"
                                 y3="1.700689"
                                 z3="-2.53156"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.149222"
                                 y3="-1.19464"
                                 z3="-0.791015"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.710333"
                                 y3="-0.137755"
                                 z3="0.244479"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.213975"
                                 y3="1.482923"
                                 z3="0.823376"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9666,.264,-.0142;-.994,.0965,1.6915;1.0144,-.284,-.4402;-2.5952,1.5591,.0597;-1.2287,.9724,-2.1147;-1.6113,-1.2153,-.592;.1802,2.1588,.0042;.8699,2.3948,-.6519;-.2418,3.0044,.2723;-3.1241,1.677,-.7637;-1.3132,.2636,-2.7885;-.7218,1.7007,-2.5316;1.1492,-1.1946,-.791;1.7103,-.1378,.2445;-3.214,1.4829,.8234;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72418499</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00669445</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00242986</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00669445</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00242986</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01947340</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">0.00895151</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="W"
                                 id="a1"
                                 x3="-0.966752"
                                 y3="0.260253"
                                 z3="-0.011301"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.99581"
                                 y3="0.107876"
                                 z3="1.6958"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.009942"
                                 y3="-0.291381"
                                 z3="-0.443799"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.607467"
                                 y3="1.547937"
                                 z3="0.058442"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.219097"
                                 y3="0.975612"
                                 z3="-2.122215"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.606101"
                                 y3="-1.223937"
                                 z3="-0.581586"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.190379"
                                 y3="2.163859"
                                 z3="0.003641"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.87724"
                                 y3="2.402478"
                                 z3="-0.654076"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.22703"
                                 y3="3.007694"
                                 z3="0.282227"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.143544"
                                 y3="1.658745"
                                 z3="-0.760938"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.315235"
                                 y3="0.277047"
                                 z3="-2.804504"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.714871"
                                 y3="1.708877"
                                 z3="-2.53426"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.141616"
                                 y3="-1.20926"
                                 z3="-0.776102"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.711508"
                                 y3="-0.130628"
                                 z3="0.229948"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.221293"
                                 y3="1.487236"
                                 z3="0.826448"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9668,.2603,-.0113;-.9958,.1079,1.6958;1.0099,-.2914,-.4438;-2.6075,1.5479,.0584;-1.2191,.9756,-2.1222;-1.6061,-1.2239,-.5816;.1904,2.1639,.0036;.8772,2.4025,-.6541;-.227,3.0077,.2822;-3.1435,1.6587,-.7609;-1.3152,.277,-2.8045;-.7149,1.7089,-2.5343;1.1416,-1.2093,-.7761;1.7115,-.1306,.2299;-3.2213,1.4872,.8264;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72457314</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00459403</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00459403</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131275</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05471322</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">0.02052322</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="W"
                                 id="a1"
                                 x3="-0.965998"
                                 y3="0.263128"
                                 z3="-0.016731"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.997319"
                                 y3="0.142593"
                                 z3="1.693796"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.004568"
                                 y3="-0.303172"
                                 z3="-0.448713"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.628324"
                                 y3="1.536768"
                                 z3="0.052901"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.199544"
                                 y3="0.97623"
                                 z3="-2.130781"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.59888"
                                 y3="-1.230254"
                                 z3="-0.570666"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.213862"
                                 y3="2.165258"
                                 z3="-0.011645"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.879935"
                                 y3="2.417779"
                                 z3="-0.68478"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.172317"
                                 y3="3.000603"
                                 z3="0.329093"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.187204"
                                 y3="1.616211"
                                 z3="-0.753815"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.298529"
                                 y3="0.294953"
                                 z3="-2.829283"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.736396"
                                 y3="1.741369"
                                 z3="-2.532076"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.130748"
                                 y3="-1.235663"
                                 z3="-0.739368"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.701392"
                                 y3="-0.123886"
                                 z3="0.222535"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.23251"
                                 y3="1.480493"
                                 z3="0.827259"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.966,.2631,-.0167;-.9973,.1426,1.6938;1.0046,-.3032,-.4487;-2.6283,1.5368,.0529;-1.1995,.9762,-2.1308;-1.5989,-1.2303,-.5707;.2139,2.1653,-.0116;.8799,2.4178,-.6848;-.1723,3.0006,.3291;-3.1872,1.6162,-.7538;-1.2985,.295,-2.8293;-.7364,1.7414,-2.5321;1.1307,-1.2357,-.7394;1.7014,-.1239,.2225;-3.2325,1.4805,.8273;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72495887</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00421529</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00155459</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00421529</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00155459</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02109402</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">0.00846384</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="W"
                                 id="a1"
                                 x3="-0.965612"
                                 y3="0.262817"
                                 z3="-0.018264"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.993716"
                                 y3="0.155353"
                                 z3="1.69334"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.001254"
                                 y3="-0.309804"
                                 z3="-0.450493"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.63592"
                                 y3="1.52843"
                                 z3="0.049293"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.192662"
                                 y3="0.978006"
                                 z3="-2.133019"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.5970"
                                 y3="-1.234036"
                                 z3="-0.564474"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.221812"
                                 y3="2.163927"
                                 z3="-0.017698"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.877876"
                                 y3="2.424745"
                                 z3="-0.69721"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.151223"
                                 y3="2.994054"
                                 z3="0.348569"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.196899"
                                 y3="1.603731"
                                 z3="-0.756133"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.296903"
                                 y3="0.306765"
                                 z3="-2.840096"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.7464"
                                 y3="1.754599"
                                 z3="-2.531044"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.128337"
                                 y3="-1.248992"
                                 z3="-0.718299"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.697242"
                                 y3="-0.115519"
                                 z3="0.216997"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.236701"
                                 y3="1.478332"
                                 z3="0.826257"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9656,.2628,-.0183;-.9937,.1554,1.6933;1.0013,-.3098,-.4505;-2.6359,1.5284,.0493;-1.1927,.978,-2.133;-1.597,-1.234,-.5645;.2218,2.1639,-.0177;.8779,2.4247,-.6972;-.1512,2.9941,.3486;-3.1969,1.6037,-.7561;-1.2969,.3068,-2.8401;-.7464,1.7546,-2.531;1.1283,-1.249,-.7183;1.6972,-.1155,.217;-3.2367,1.4783,.8263;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72509645</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00603638</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185502</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00603638</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185502</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07055902</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">0.02439487</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="W"
                                 id="a1"
                                 x3="-0.966843"
                                 y3="0.265795"
                                 z3="-0.027133"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.985611"
                                 y3="0.191904"
                                 z3="1.686655"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.993111"
                                 y3="-0.326304"
                                 z3="-0.453789"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.652245"
                                 y3="1.516274"
                                 z3="0.034561"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.175437"
                                 y3="0.977842"
                                 z3="-2.136326"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.598144"
                                 y3="-1.239429"
                                 z3="-0.550041"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.239822"
                                 y3="2.157638"
                                 z3="-0.033688"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.859454"
                                 y3="2.448352"
                                 z3="-0.734532"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.081326"
                                 y3="2.965984"
                                 z3="0.419128"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.220493"
                                 y3="1.570745"
                                 z3="-0.766873"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.286897"
                                 y3="0.325947"
                                 z3="-2.859769"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.782463"
                                 y3="1.787752"
                                 z3="-2.52339"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.123533"
                                 y3="-1.279751"
                                 z3="-0.664162"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.690584"
                                 y3="-0.090464"
                                 z3="0.198728"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.243561"
                                 y3="1.470122"
                                 z3="0.818356"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9668,.2658,-.0271;-.9856,.1919,1.6867;.9931,-.3263,-.4538;-2.6522,1.5163,.0346;-1.1754,.9778,-2.1363;-1.5981,-1.2394,-.55;.2398,2.1576,-.0337;.8595,2.4484,-.7345;-.0813,2.966,.4191;-3.2205,1.5707,-.7669;-1.2869,.3259,-2.8598;-.7825,1.7878,-2.5234;1.1235,-1.2798,-.6642;1.6906,-.0905,.1987;-3.2436,1.4701,.8184;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72538835</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00824350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233039</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00824350</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233039</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.26323130</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">0.07915274</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="W"
                                 id="a1"
                                 x3="-0.975289"
                                 y3="0.281413"
                                 z3="-0.062474"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.967523"
                                 y3="0.306176"
                                 z3="1.653295"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.968231"
                                 y3="-0.37458"
                                 z3="-0.458323"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.701452"
                                 y3="1.492208"
                                 z3="-0.019421"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.122964"
                                 y3="0.977491"
                                 z3="-2.144931"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.610967"
                                 y3="-1.245468"
                                 z3="-0.510492"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.281474"
                                 y3="2.143473"
                                 z3="-0.074635"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.766899"
                                 y3="2.54541"
                                 z3="-0.823756"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.181905"
                                 y3="2.823215"
                                 z3="0.623699"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.296747"
                                 y3="1.478642"
                                 z3="-0.802381"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.219979"
                                 y3="0.348426"
                                 z3="-2.88971"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.918144"
                                 y3="1.874348"
                                 z3="-2.480183"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.111564"
                                 y3="-1.347903"
                                 z3="-0.510338"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.678437"
                                 y3="-0.01429"
                                 z3="0.120683"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.261961"
                                 y3="1.453847"
                                 z3="0.786694"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9753,.2814,-.0625;-.9675,.3062,1.6533;.9682,-.3746,-.4583;-2.7015,1.4922,-.0194;-1.123,.9775,-2.1449;-1.611,-1.2455,-.5105;.2815,2.1435,-.0746;.7669,2.5454,-.8238;.1819,2.8232,.6237;-3.2967,1.4786,-.8024;-1.22,.3484,-2.8897;-.9181,1.8743,-2.4802;1.1116,-1.3479,-.5103;1.6784,-.0143,.1207;-3.262,1.4538,.7867;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72588184</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01268214</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00395421</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01268214</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00395421</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29202251</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">0.07887830</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="W"
                                 id="a1"
                                 x3="-0.98787"
                                 y3="0.296118"
                                 z3="-0.093562"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.950232"
                                 y3="0.405833"
                                 z3="1.619415"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.940586"
                                 y3="-0.418112"
                                 z3="-0.453517"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.752184"
                                 y3="1.467639"
                                 z3="-0.069308"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.0639"
                                 y3="0.991865"
                                 z3="-2.15041"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.626256"
                                 y3="-1.248152"
                                 z3="-0.472895"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.306338"
                                 y3="2.137942"
                                 z3="-0.096603"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.66318"
                                 y3="2.661089"
                                 z3="-0.842135"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.473927"
                                 y3="2.626668"
                                 z3="0.734744"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.368557"
                                 y3="1.394447"
                                 z3="-0.831501"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.145595"
                                 y3="0.383329"
                                 z3="-2.91314"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.057922"
                                 y3="1.922924"
                                 z3="-2.450286"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.105515"
                                 y3="-1.382827"
                                 z3="-0.341313"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.664121"
                                 y3="0.058595"
                                 z3="0.014098"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.287668"
                                 y3="1.445052"
                                 z3="0.754138"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9879,.2961,-.0936;-.9502,.4058,1.6194;.9406,-.4181,-.4535;-2.7522,1.4676,-.0693;-1.0639,.9919,-2.1504;-1.6263,-1.2482,-.4729;.3063,2.1379,-.0966;.6632,2.6611,-.8421;.4739,2.6267,.7347;-3.3686,1.3944,-.8315;-1.1456,.3833,-2.9131;-1.0579,1.9229,-2.4503;1.1055,-1.3828,-.3413;1.6641,.0586,.0141;-3.2877,1.4451,.7541;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72553236</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01234367</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00473549</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01234367</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00473549</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03416813</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">0.01349999</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="W"
                                 id="a1"
                                 x3="-0.985935"
                                 y3="0.289835"
                                 z3="-0.085191"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.967928"
                                 y3="0.391382"
                                 z3="1.628268"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.946337"
                                 y3="-0.414405"
                                 z3="-0.448718"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.743534"
                                 y3="1.471279"
                                 z3="-0.07489"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.067473"
                                 y3="0.9864"
                                 z3="-2.150427"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.619756"
                                 y3="-1.256538"
                                 z3="-0.462154"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.307213"
                                 y3="2.138224"
                                 z3="-0.082503"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.692909"
                                 y3="2.65015"
                                 z3="-0.822545"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.464452"
                                 y3="2.651873"
                                 z3="0.736317"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.361892"
                                 y3="1.386356"
                                 z3="-0.834509"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.166543"
                                 y3="0.408179"
                                 z3="-2.935626"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.09209"
                                 y3="1.907739"
                                 z3="-2.481995"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1086"
                                 y3="-1.380678"
                                 z3="-0.348942"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.674691"
                                 y3="0.052967"
                                 z3="0.02036"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.275569"
                                 y3="1.459646"
                                 z3="0.750281"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9859,.2898,-.0852;-.9679,.3914,1.6283;.9463,-.4144,-.4487;-2.7435,1.4713,-.0749;-1.0675,.9864,-2.1504;-1.6198,-1.2565,-.4622;.3072,2.1382,-.0825;.6929,2.6502,-.8225;.4645,2.6519,.7363;-3.3619,1.3864,-.8345;-1.1665,.4082,-2.9356;-1.0921,1.9077,-2.482;1.1086,-1.3807,-.3489;1.6747,.053,.0204;-3.2756,1.4596,.7503;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72620281</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01308853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00378679</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01308853</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00378679</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08506037</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">0.02499502</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="W"
                                 id="a1"
                                 x3="-0.975074"
                                 y3="0.277184"
                                 z3="-0.068014"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.984842"
                                 y3="0.345413"
                                 z3="1.647091"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.959001"
                                 y3="-0.423418"
                                 z3="-0.446332"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.703258"
                                 y3="1.480841"
                                 z3="-0.085783"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.099772"
                                 y3="0.990197"
                                 z3="-2.14627"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.608946"
                                 y3="-1.270152"
                                 z3="-0.444975"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.286804"
                                 y3="2.138769"
                                 z3="-0.067618"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.69791"
                                 y3="2.633267"
                                 z3="-0.807502"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.379392"
                                 y3="2.694655"
                                 z3="0.735583"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.309755"
                                 y3="1.414365"
                                 z3="-0.856925"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.216078"
                                 y3="0.401458"
                                 z3="-2.925031"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.086991"
                                 y3="1.908955"
                                 z3="-2.490349"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.126319"
                                 y3="-1.389478"
                                 z3="-0.364592"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.700878"
                                 y3="0.045256"
                                 z3="-0.001647"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.252103"
                                 y3="1.495097"
                                 z3="0.730087"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9751,.2772,-.068;-.9848,.3454,1.6471;.959,-.4234,-.4463;-2.7033,1.4808,-.0858;-1.0998,.9902,-2.1463;-1.6089,-1.2702,-.445;.2868,2.1388,-.0676;.6979,2.6333,-.8075;.3794,2.6947,.7356;-3.3098,1.4144,-.8569;-1.2161,.4015,-2.925;-1.087,1.909,-2.4903;1.1263,-1.3895,-.3646;1.7009,.0453,-.0016;-3.2521,1.4951,.7301;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72673171</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00700777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00700777</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233438</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06002916</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">0.01819182</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="W"
                                 id="a1"
                                 x3="-0.974852"
                                 y3="0.281416"
                                 z3="-0.060334"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.985906"
                                 y3="0.327965"
                                 z3="1.65423"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.961447"
                                 y3="-0.407986"
                                 z3="-0.451696"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.691403"
                                 y3="1.490444"
                                 z3="-0.067488"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.102862"
                                 y3="0.980943"
                                 z3="-2.143247"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.611975"
                                 y3="-1.257784"
                                 z3="-0.463974"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.274978"
                                 y3="2.13182"
                                 z3="-0.063588"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.711403"
                                 y3="2.604132"
                                 z3="-0.802682"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.319363"
                                 y3="2.719885"
                                 z3="0.71975"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.29213"
                                 y3="1.441405"
                                 z3="-0.84479"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.235612"
                                 y3="0.383318"
                                 z3="-2.910397"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.037955"
                                 y3="1.88785"
                                 z3="-2.509693"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.130317"
                                 y3="-1.376256"
                                 z3="-0.401532"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.700874"
                                 y3="0.04608"
                                 z3="0.012597"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.252205"
                                 y3="1.489177"
                                 z3="0.740571"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9749,.2814,-.0603;-.9859,.328,1.6542;.9614,-.408,-.4517;-2.6914,1.4904,-.0675;-1.1029,.9809,-2.1432;-1.612,-1.2578,-.464;.275,2.1318,-.0636;.7114,2.6041,-.8027;.3194,2.7199,.7198;-3.2921,1.4414,-.8448;-1.2356,.3833,-2.9104;-1.038,1.8879,-2.5097;1.1303,-1.3763,-.4015;1.7009,.0461,.0126;-3.2522,1.4892,.7406;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72683034</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00473128</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151411</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00473128</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151411</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02880618</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">0.01100001</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="W"
                                 id="a1"
                                 x3="-0.974461"
                                 y3="0.285707"
                                 z3="-0.056337"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.986342"
                                 y3="0.324604"
                                 z3="1.658299"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.960542"
                                 y3="-0.407447"
                                 z3="-0.454082"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.684104"
                                 y3="1.494039"
                                 z3="-0.065921"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.097816"
                                 y3="0.975818"
                                 z3="-2.142823"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.61503"
                                 y3="-1.249106"
                                 z3="-0.473428"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.261583"
                                 y3="2.128014"
                                 z3="-0.058752"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.686128"
                                 y3="2.61152"
                                 z3="-0.79746"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.319057"
                                 y3="2.698162"
                                 z3="0.736853"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.277804"
                                 y3="1.460623"
                                 z3="-0.849943"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.251212"
                                 y3="0.363784"
                                 z3="-2.894062"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.017475"
                                 y3="1.876463"
                                 z3="-2.520753"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.136459"
                                 y3="-1.373691"
                                 z3="-0.394642"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.707034"
                                 y3="0.061196"
                                 z3="-0.01621"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.253075"
                                 y3="1.492724"
                                 z3="0.736988"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9745,.2857,-.0563;-.9863,.3246,1.6583;.9605,-.4074,-.4541;-2.6841,1.494,-.0659;-1.0978,.9758,-2.1428;-1.615,-1.2491,-.4734;.2616,2.128,-.0588;.6861,2.6115,-.7975;.3191,2.6982,.7369;-3.2778,1.4606,-.8499;-1.2512,.3638,-2.8941;-1.0175,1.8765,-2.5208;1.1365,-1.3737,-.3946;1.707,.0612,-.0162;-3.2531,1.4927,.737;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72695353</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263270</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263270</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092050</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02219511</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">0.01014885</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="W"
                                 id="a1"
                                 x3="-0.974042"
                                 y3="0.291272"
                                 z3="-0.053078"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.988893"
                                 y3="0.318855"
                                 z3="1.662098"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.960871"
                                 y3="-0.404169"
                                 z3="-0.45495"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.681677"
                                 y3="1.498266"
                                 z3="-0.062587"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.09105"
                                 y3="0.969269"
                                 z3="-2.145393"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.614097"
                                 y3="-1.239931"
                                 z3="-0.486714"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.251095"
                                 y3="2.129416"
                                 z3="-0.053966"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.663932"
                                 y3="2.623446"
                                 z3="-0.792473"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.328493"
                                 y3="2.681995"
                                 z3="0.752494"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.26821"
                                 y3="1.479536"
                                 z3="-0.852426"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.269556"
                                 y3="0.343265"
                                 z3="-2.879344"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.998746"
                                 y3="1.863241"
                                 z3="-2.536463"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.136847"
                                 y3="-1.369965"
                                 z3="-0.389898"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.715622"
                                 y3="0.067983"
                                 z3="-0.035225"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.257109"
                                 y3="1.489932"
                                 z3="0.735652"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.974,.2913,-.0531;-.9889,.3189,1.6621;.9609,-.4042,-.455;-2.6817,1.4983,-.0626;-1.0911,.9693,-2.1454;-1.6141,-1.2399,-.4867;.2511,2.1294,-.054;.6639,2.6234,-.7925;.3285,2.682,.7525;-3.2682,1.4795,-.8524;-1.2696,.3433,-2.8793;-.9987,1.8632,-2.5365;1.1368,-1.37,-.3899;1.7156,.068,-.0352;-3.2571,1.4899,.7357;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72700027</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261090</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261090</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076495</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02901899</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">0.00754495</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="W"
                                 id="a1"
                                 x3="-0.973831"
                                 y3="0.295352"
                                 z3="-0.053249"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.992943"
                                 y3="0.319125"
                                 z3="1.661993"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.960619"
                                 y3="-0.405173"
                                 z3="-0.452916"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.685164"
                                 y3="1.49882"
                                 z3="-0.065756"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.084506"
                                 y3="0.969312"
                                 z3="-2.147907"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.610858"
                                 y3="-1.236048"
                                 z3="-0.49115"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.249056"
                                 y3="2.132657"
                                 z3="-0.053559"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.648698"
                                 y3="2.637695"
                                 z3="-0.792016"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.357512"
                                 y3="2.663789"
                                 z3="0.763823"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.271015"
                                 y3="1.479047"
                                 z3="-0.855945"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.276535"
                                 y3="0.336347"
                                 z3="-2.872232"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.001602"
                                 y3="1.863226"
                                 z3="-2.540931"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.134878"
                                 y3="-1.370333"
                                 z3="-0.375668"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.720966"
                                 y3="0.07093"
                                 z3="-0.048293"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.261791"
                                 y3="1.487663"
                                 z3="0.731533"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9738,.2954,-.0532;-.9929,.3191,1.662;.9606,-.4052,-.4529;-2.6852,1.4988,-.0658;-1.0845,.9693,-2.1479;-1.6109,-1.236,-.4911;.2491,2.1327,-.0536;.6487,2.6377,-.792;.3575,2.6638,.7638;-3.271,1.479,-.8559;-1.2765,.3363,-2.8722;-1.0016,1.8632,-2.5409;1.1349,-1.3703,-.3757;1.721,.0709,-.0483;-3.2618,1.4877,.7315;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72704370</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208299</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076846</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208299</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076846</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01766167</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">0.00410878</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="W"
                                 id="a1"
                                 x3="-0.973074"
                                 y3="0.297528"
                                 z3="-0.052441"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.996214"
                                 y3="0.316065"
                                 z3="1.662709"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.961305"
                                 y3="-0.405533"
                                 z3="-0.449855"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.688145"
                                 y3="1.497981"
                                 z3="-0.067082"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.079889"
                                 y3="0.970449"
                                 z3="-2.149292"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.606566"
                                 y3="-1.233986"
                                 z3="-0.494816"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.247763"
                                 y3="2.135635"
                                 z3="-0.054351"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.642958"
                                 y3="2.643789"
                                 z3="-0.79318"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.375174"
                                 y3="2.657287"
                                 z3="0.766562"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.273323"
                                 y3="1.47917"
                                 z3="-0.85792"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.283458"
                                 y3="0.335406"
                                 z3="-2.868535"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.005132"
                                 y3="1.86395"
                                 z3="-2.54457"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.133225"
                                 y3="-1.370754"
                                 z3="-0.368049"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.724699"
                                 y3="0.070199"
                                 z3="-0.050899"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.26584"
                                 y3="1.485221"
                                 z3="0.729444"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9731,.2975,-.0524;-.9962,.3161,1.6627;.9613,-.4055,-.4499;-2.6881,1.498,-.0671;-1.0799,.9704,-2.1493;-1.6066,-1.234,-.4948;.2478,2.1356,-.0544;.643,2.6438,-.7932;.3752,2.6573,.7666;-3.2733,1.4792,-.8579;-1.2835,.3354,-2.8685;-1.0051,1.8639,-2.5446;1.1332,-1.3708,-.368;1.7247,.0702,-.0509;-3.2658,1.4852,.7294;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72708895</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187813</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00077317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187813</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00077317</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03760497</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">0.00851338</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="W"
                                 id="a1"
                                 x3="-0.971541"
                                 y3="0.30169"
                                 z3="-0.053526"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.002777"
                                 y3="0.315337"
                                 z3="1.661402"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.962542"
                                 y3="-0.407201"
                                 z3="-0.44343"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.694817"
                                 y3="1.496733"
                                 z3="-0.072937"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.07342"
                                 y3="0.975915"
                                 z3="-2.151726"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.598073"
                                 y3="-1.231614"
                                 z3="-0.498542"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.249956"
                                 y3="2.141198"
                                 z3="-0.057231"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.639271"
                                 y3="2.651723"
                                 z3="-0.797691"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.412779"
                                 y3="2.644751"
                                 z3="0.768896"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.282752"
                                 y3="1.4680"
                                 z3="-0.861339"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.287752"
                                 y3="0.338052"
                                 z3="-2.865616"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.026516"
                                 y3="1.872918"
                                 z3="-2.543446"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.128888"
                                 y3="-1.372575"
                                 z3="-0.352268"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.7291"
                                 y3="0.066749"
                                 z3="-0.049052"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.271403"
                                 y3="1.480733"
                                 z3="0.724232"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9715,.3017,-.0535;-1.0028,.3153,1.6614;.9625,-.4072,-.4434;-2.6948,1.4967,-.0729;-1.0734,.9759,-2.1517;-1.5981,-1.2316,-.4985;.25,2.1412,-.0572;.6393,2.6517,-.7977;.4128,2.6448,.7689;-3.2828,1.468,-.8613;-1.2878,.3381,-2.8656;-1.0265,1.8729,-2.5434;1.1289,-1.3726,-.3523;1.7291,.0667,-.0491;-3.2714,1.4807,.7242;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72712753</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00309375</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100001</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00309375</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100001</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02063147</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">0.00490899</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="W"
                                 id="a1"
                                 x3="-0.970358"
                                 y3="0.304873"
                                 z3="-0.053176"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.007178"
                                 y3="0.314564"
                                 z3="1.661654"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.963624"
                                 y3="-0.406891"
                                 z3="-0.43902"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.697524"
                                 y3="1.49653"
                                 z3="-0.076322"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.068993"
                                 y3="0.978414"
                                 z3="-2.152829"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.592728"
                                 y3="-1.22885"
                                 z3="-0.502495"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.249656"
                                 y3="2.143758"
                                 z3="-0.057714"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.640452"
                                 y3="2.652689"
                                 z3="-0.798504"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.43341"
                                 y3="2.637913"
                                 z3="0.769743"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.286002"
                                 y3="1.461569"
                                 z3="-0.863938"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.295144"
                                 y3="0.340936"
                                 z3="-2.863723"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.040707"
                                 y3="1.875919"
                                 z3="-2.545695"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.127427"
                                 y3="-1.372374"
                                 z3="-0.344372"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.731806"
                                 y3="0.065847"
                                 z3="-0.04651"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.274256"
                                 y3="1.477512"
                                 z3="0.72063"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9704,.3049,-.0532;-1.0072,.3146,1.6617;.9636,-.4069,-.439;-2.6975,1.4965,-.0763;-1.069,.9784,-2.1528;-1.5927,-1.2288,-.5025;.2497,2.1438,-.0577;.6405,2.6527,-.7985;.4334,2.6379,.7697;-3.286,1.4616,-.8639;-1.2951,.3409,-2.8637;-1.0407,1.8759,-2.5457;1.1274,-1.3724,-.3444;1.7318,.0658,-.0465;-3.2743,1.4775,.7206;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72718488</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088811</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276753</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088811</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02393610</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">0.00665167</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="W"
                                 id="a1"
                                 x3="-0.968264"
                                 y3="0.310223"
                                 z3="-0.05272"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.013579"
                                 y3="0.313623"
                                 z3="1.661913"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.965786"
                                 y3="-0.40469"
                                 z3="-0.432644"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.701292"
                                 y3="1.497267"
                                 z3="-0.079715"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.062199"
                                 y3="0.982223"
                                 z3="-2.154852"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.585414"
                                 y3="-1.223123"
                                 z3="-0.510733"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.248422"
                                 y3="2.148803"
                                 z3="-0.059141"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.646405"
                                 y3="2.647667"
                                 z3="-0.803058"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.457346"
                                 y3="2.633385"
                                 z3="0.768111"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.290368"
                                 y3="1.452278"
                                 z3="-0.866227"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.303357"
                                 y3="0.342496"
                                 z3="-2.859155"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.061269"
                                 y3="1.881567"
                                 z3="-2.544969"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.123711"
                                 y3="-1.371374"
                                 z3="-0.340153"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.735766"
                                 y3="0.061511"
                                 z3="-0.035889"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.278211"
                                 y3="1.470553"
                                 z3="0.716958"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9683,.3102,-.0527;-1.0136,.3136,1.6619;.9658,-.4047,-.4326;-2.7013,1.4973,-.0797;-1.0622,.9822,-2.1549;-1.5854,-1.2231,-.5107;.2484,2.1488,-.0591;.6464,2.6477,-.8031;.4573,2.6334,.7681;-3.2904,1.4523,-.8662;-1.3034,.3425,-2.8592;-1.0613,1.8816,-2.545;1.1237,-1.3714,-.3402;1.7358,.0615,-.0359;-3.2782,1.4706,.717;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72718368</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00347144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00347144</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101524</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02410738</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">0.00835808</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="W"
                                 id="a1"
                                 x3="-0.966195"
                                 y3="0.309178"
                                 z3="-0.050624"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.011843"
                                 y3="0.316336"
                                 z3="1.663711"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.967664"
                                 y3="-0.403231"
                                 z3="-0.430867"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.698351"
                                 y3="1.496074"
                                 z3="-0.079582"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.060468"
                                 y3="0.983945"
                                 z3="-2.154243"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.586652"
                                 y3="-1.222506"
                                 z3="-0.51043"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.244795"
                                 y3="2.150215"
                                 z3="-0.060292"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.670103"
                                 y3="2.62356"
                                 z3="-0.805772"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.435439"
                                 y3="2.65272"
                                 z3="0.760385"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.287273"
                                 y3="1.444662"
                                 z3="-0.866048"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.303962"
                                 y3="0.35047"
                                 z3="-2.8628"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.073463"
                                 y3="1.885618"
                                 z3="-2.538452"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.124501"
                                 y3="-1.371735"
                                 z3="-0.35726"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.733702"
                                 y3="0.055717"
                                 z3="-0.018187"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.274514"
                                 y3="1.471384"
                                 z3="0.718187"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9662,.3092,-.0506;-1.0118,.3163,1.6637;.9677,-.4032,-.4309;-2.6984,1.4961,-.0796;-1.0605,.9839,-2.1542;-1.5867,-1.2225,-.5104;.2448,2.1502,-.0603;.6701,2.6236,-.8058;.4354,2.6527,.7604;-3.2873,1.4447,-.866;-1.304,.3505,-2.8628;-1.0735,1.8856,-2.5385;1.1245,-1.3717,-.3573;1.7337,.0557,-.0182;-3.2745,1.4714,.7182;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72724453</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00281820</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085883</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00281820</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085883</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11333124</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">0.03334560</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="W"
                                 id="a1"
                                 x3="-0.955772"
                                 y3="0.322281"
                                 z3="-0.049267"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.024372"
                                 y3="0.336703"
                                 z3="1.663205"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.976397"
                                 y3="-0.393781"
                                 z3="-0.413892"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.702669"
                                 y3="1.492251"
                                 z3="-0.097644"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.026155"
                                 y3="1.013017"
                                 z3="-2.158382"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.577013"
                                 y3="-1.205562"
                                 z3="-0.52424"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.2280"
                                 y3="2.167703"
                                 z3="-0.07787"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.749066"
                                 y3="2.522192"
                                 z3="-0.828627"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.440375"
                                 y3="2.668763"
                                 z3="0.737764"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.297168"
                                 y3="1.390465"
                                 z3="-0.875274"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.295156"
                                 y3="0.364278"
                                 z3="-2.842682"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.186794"
                                 y3="1.924054"
                                 z3="-2.483005"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.124097"
                                 y3="-1.366381"
                                 z3="-0.394167"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.732003"
                                 y3="0.037979"
                                 z3="0.044983"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.271357"
                                 y3="1.468448"
                                 z3="0.706825"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9558,.3223,-.0493;-1.0244,.3367,1.6632;.9764,-.3938,-.4139;-2.7027,1.4923,-.0976;-1.0262,1.013,-2.1584;-1.577,-1.2056,-.5242;.228,2.1677,-.0779;.7491,2.5222,-.8286;.4404,2.6688,.7378;-3.2972,1.3905,-.8753;-1.2952,.3643,-2.8427;-1.1868,1.9241,-2.483;1.1241,-1.3664,-.3942;1.732,.038,.045;-3.2714,1.4684,.7068;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72679454</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01150562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00317308</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01150562</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00317308</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02214449</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">0.00801686</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="W"
                                 id="a1"
                                 x3="-0.958078"
                                 y3="0.31749"
                                 z3="-0.047311"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.024292"
                                 y3="0.334771"
                                 z3="1.665587"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.975565"
                                 y3="-0.395914"
                                 z3="-0.412854"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.702643"
                                 y3="1.48983"
                                 z3="-0.095757"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.029791"
                                 y3="1.005588"
                                 z3="-2.154852"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.578849"
                                 y3="-1.212207"
                                 z3="-0.516245"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.229575"
                                 y3="2.164171"
                                 z3="-0.073541"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.752647"
                                 y3="2.54121"
                                 z3="-0.811664"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.450324"
                                 y3="2.674272"
                                 z3="0.734366"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.295701"
                                 y3="1.392088"
                                 z3="-0.874827"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.305936"
                                 y3="0.385599"
                                 z3="-2.862865"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.184746"
                                 y3="1.907935"
                                 z3="-2.505149"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.125196"
                                 y3="-1.368054"
                                 z3="-0.387165"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.731845"
                                 y3="0.039067"
                                 z3="0.041985"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.27163"
                                 y3="1.466562"
                                 z3="0.708017"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9581,.3175,-.0473;-1.0243,.3348,1.6656;.9756,-.3959,-.4129;-2.7026,1.4898,-.0958;-1.0298,1.0056,-2.1549;-1.5788,-1.2122,-.5162;.2296,2.1642,-.0735;.7526,2.5412,-.8117;.4503,2.6743,.7344;-3.2957,1.3921,-.8748;-1.3059,.3856,-2.8629;-1.1847,1.9079,-2.5051;1.1252,-1.3681,-.3872;1.7318,.0391,.042;-3.2716,1.4666,.708;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72723320</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00332211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110343</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00332211</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110343</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03268068</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">0.00825373</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="W"
                                 id="a1"
                                 x3="-0.961898"
                                 y3="0.31222"
                                 z3="-0.046477"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.02004"
                                 y3="0.330802"
                                 z3="1.667071"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.972666"
                                 y3="-0.397988"
                                 z3="-0.416219"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.704139"
                                 y3="1.486659"
                                 z3="-0.092789"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.033645"
                                 y3="0.999074"
                                 z3="-2.153846"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.580847"
                                 y3="-1.219892"
                                 z3="-0.508054"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.231648"
                                 y3="2.16051"
                                 z3="-0.071003"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.734872"
                                 y3="2.563624"
                                 z3="-0.809254"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.450256"
                                 y3="2.668804"
                                 z3="0.739152"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.295753"
                                 y3="1.40333"
                                 z3="-0.874327"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.312548"
                                 y3="0.38718"
                                 z3="-2.868522"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.152065"
                                 y3="1.903099"
                                 z3="-2.514409"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.125544"
                                 y3="-1.369089"
                                 z3="-0.377385"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.733285"
                                 y3="0.044459"
                                 z3="0.023977"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.273851"
                                 y3="1.469616"
                                 z3="0.709811"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9619,.3122,-.0465;-1.02,.3308,1.6671;.9727,-.398,-.4162;-2.7041,1.4867,-.0928;-1.0336,.9991,-2.1538;-1.5808,-1.2199,-.5081;.2316,2.1605,-.071;.7349,2.5636,-.8093;.4503,2.6688,.7392;-3.2958,1.4033,-.8743;-1.3125,.3872,-2.8685;-1.1521,1.9031,-2.5144;1.1255,-1.3691,-.3774;1.7333,.0445,.024;-3.2739,1.4696,.7098;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72732931</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00264101</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104043</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00264101</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104043</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01229145</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">0.00301442</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="W"
                                 id="a1"
                                 x3="-0.962853"
                                 y3="0.311242"
                                 z3="-0.047572"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.016914"
                                 y3="0.331146"
                                 z3="1.66627"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.972276"
                                 y3="-0.397569"
                                 z3="-0.418733"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.70536"
                                 y3="1.484831"
                                 z3="-0.093027"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.032204"
                                 y3="0.997733"
                                 z3="-2.154664"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.579814"
                                 y3="-1.222529"
                                 z3="-0.505909"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.230455"
                                 y3="2.161041"
                                 z3="-0.072165"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.729143"
                                 y3="2.568858"
                                 z3="-0.810989"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.448773"
                                 y3="2.662822"
                                 z3="0.742186"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.297743"
                                 y3="1.407136"
                                 z3="-0.874374"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.316342"
                                 y3="0.383807"
                                 z3="-2.8658"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.139774"
                                 y3="1.904732"
                                 z3="-2.511424"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.125046"
                                 y3="-1.368399"
                                 z3="-0.374782"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.733782"
                                 y3="0.045267"
                                 z3="0.019303"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.274987"
                                 y3="1.47229"
                                 z3="0.709407"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9629,.3112,-.0476;-1.0169,.3311,1.6663;.9723,-.3976,-.4187;-2.7054,1.4848,-.093;-1.0322,.9977,-2.1547;-1.5798,-1.2225,-.5059;.2305,2.161,-.0722;.7291,2.5689,-.811;.4488,2.6628,.7422;-3.2977,1.4071,-.8744;-1.3163,.3838,-2.8658;-1.1398,1.9047,-2.5114;1.125,-1.3684,-.3748;1.7338,.0453,.0193;-3.275,1.4723,.7094;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72735863</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00176345</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00176345</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058756</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02336271</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">0.00881748</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="W"
                                 id="a1"
                                 x3="-0.962249"
                                 y3="0.312753"
                                 z3="-0.050642"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.016987"
                                 y3="0.3378"
                                 z3="1.663483"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.975732"
                                 y3="-0.390406"
                                 z3="-0.420258"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.709761"
                                 y3="1.47859"
                                 z3="-0.100643"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.016173"
                                 y3="1.000746"
                                 z3="-2.158925"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.571343"
                                 y3="-1.225582"
                                 z3="-0.50404"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.220345"
                                 y3="2.169367"
                                 z3="-0.08141"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.747858"
                                 y3="2.548237"
                                 z3="-0.815822"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.44327"
                                 y3="2.653773"
                                 z3="0.742045"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.3074"
                                 y3="1.398922"
                                 z3="-0.877367"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.332707"
                                 y3="0.382156"
                                 z3="-2.852667"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.144248"
                                 y3="1.91585"
                                 z3="-2.488062"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.124724"
                                 y3="-1.362266"
                                 z3="-0.384574"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.735997"
                                 y3="0.040502"
                                 z3="0.031178"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.273574"
                                 y3="1.481967"
                                 z3="0.705428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9622,.3128,-.0506;-1.017,.3378,1.6635;.9757,-.3904,-.4203;-2.7098,1.4786,-.1006;-1.0162,1.0007,-2.1589;-1.5713,-1.2256,-.504;.2203,2.1694,-.0814;.7479,2.5482,-.8158;.4433,2.6538,.742;-3.3074,1.3989,-.8774;-1.3327,.3822,-2.8527;-1.1442,1.9159,-2.4881;1.1247,-1.3623,-.3846;1.736,.0405,.0312;-3.2736,1.482,.7054;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72728852</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00137914</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422431</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00137914</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00827279</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">0.00312512</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="W"
                                 id="a1"
                                 x3="-0.962209"
                                 y3="0.312102"
                                 z3="-0.04894"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.017097"
                                 y3="0.336764"
                                 z3="1.664894"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.975516"
                                 y3="-0.391689"
                                 z3="-0.417338"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.709519"
                                 y3="1.478535"
                                 z3="-0.100001"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.018992"
                                 y3="0.999801"
                                 z3="-2.15797"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.572385"
                                 y3="-1.225031"
                                 z3="-0.504779"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.222172"
                                 y3="2.168267"
                                 z3="-0.078618"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.750771"
                                 y3="2.550522"
                                 z3="-0.81039"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.450741"
                                 y3="2.659482"
                                 z3="0.739512"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.305982"
                                 y3="1.397401"
                                 z3="-0.877641"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.334261"
                                 y3="0.389501"
                                 z3="-2.859346"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.150375"
                                 y3="1.910932"
                                 z3="-2.496334"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.124476"
                                 y3="-1.363502"
                                 z3="-0.382484"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.736014"
                                 y3="0.041091"
                                 z3="0.03221"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.275386"
                                 y3="1.478235"
                                 z3="0.70495"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9622,.3121,-.0489;-1.0171,.3368,1.6649;.9755,-.3917,-.4173;-2.7095,1.4785,-.1;-1.019,.9998,-2.158;-1.5724,-1.225,-.5048;.2222,2.1683,-.0786;.7508,2.5505,-.8104;.4507,2.6595,.7395;-3.306,1.3974,-.8776;-1.3343,.3895,-2.8593;-1.1504,1.9109,-2.4963;1.1245,-1.3635,-.3825;1.736,.0411,.0322;-3.2754,1.4782,.7049;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72737040</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056782</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190455</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056782</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00769812</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">0.00226310</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="W"
                                 id="a1"
                                 x3="-0.962764"
                                 y3="0.312227"
                                 z3="-0.050196"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.018924"
                                 y3="0.339259"
                                 z3="1.66377"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.97682"
                                 y3="-0.389225"
                                 z3="-0.418628"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.70816"
                                 y3="1.4791"
                                 z3="-0.101338"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.019654"
                                 y3="0.9964"
                                 z3="-2.158358"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.571058"
                                 y3="-1.226667"
                                 z3="-0.502961"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.220525"
                                 y3="2.16938"
                                 z3="-0.079097"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.756064"
                                 y3="2.550426"
                                 z3="-0.806508"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.44822"
                                 y3="2.655382"
                                 z3="0.742317"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.305608"
                                 y3="1.400206"
                                 z3="-0.878397"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.341959"
                                 y3="0.3878"
                                 z3="-2.858027"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.148219"
                                 y3="1.90883"
                                 z3="-2.494397"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.125462"
                                 y3="-1.361287"
                                 z3="-0.38494"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.737691"
                                 y3="0.042343"
                                 z3="0.03151"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.274952"
                                 y3="1.478234"
                                 z3="0.702977"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9628,.3122,-.0502;-1.0189,.3393,1.6638;.9768,-.3892,-.4186;-2.7082,1.4791,-.1013;-1.0197,.9964,-2.1584;-1.5711,-1.2267,-.503;.2205,2.1694,-.0791;.7561,2.5504,-.8065;.4482,2.6554,.7423;-3.3056,1.4002,-.8784;-1.342,.3878,-2.858;-1.1482,1.9088,-2.4944;1.1255,-1.3613,-.3849;1.7377,.0423,.0315;-3.275,1.4782,.703;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72737483</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00109475</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039849</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00109475</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039849</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01172457</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">0.00361044</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="W"
                                 id="a1"
                                 x3="-0.962976"
                                 y3="0.312546"
                                 z3="-0.052011"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.020698"
                                 y3="0.344701"
                                 z3="1.661915"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.978724"
                                 y3="-0.386003"
                                 z3="-0.418986"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.707674"
                                 y3="1.478182"
                                 z3="-0.104319"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.01828"
                                 y3="0.993903"
                                 z3="-2.15968"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.568093"
                                 y3="-1.22882"
                                 z3="-0.500354"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.217739"
                                 y3="2.17296"
                                 z3="-0.081779"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.767788"
                                 y3="2.544292"
                                 z3="-0.803388"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.443707"
                                 y3="2.651308"
                                 z3="0.744505"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.306961"
                                 y3="1.400179"
                                 z3="-0.880231"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.352038"
                                 y3="0.387287"
                                 z3="-2.855704"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.149413"
                                 y3="1.909321"
                                 z3="-2.486482"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.126273"
                                 y3="-1.35845"
                                 z3="-0.390665"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.739504"
                                 y3="0.042142"
                                 z3="0.034517"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.274116"
                                 y3="1.478862"
                                 z3="0.700389"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.963,.3125,-.052;-1.0207,.3447,1.6619;.9787,-.386,-.419;-2.7077,1.4782,-.1043;-1.0183,.9939,-2.1597;-1.5681,-1.2288,-.5004;.2177,2.173,-.0818;.7678,2.5443,-.8034;.4437,2.6513,.7445;-3.307,1.4002,-.8802;-1.352,.3873,-2.8557;-1.1494,1.9093,-2.4865;1.1263,-1.3584,-.3907;1.7395,.0421,.0345;-3.2741,1.4789,.7004;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72735277</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00170026</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059215</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00170026</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059215</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01208425</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">0.00358969</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="W"
                                 id="a1"
                                 x3="-0.963675"
                                 y3="0.312336"
                                 z3="-0.053986"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.02291"
                                 y3="0.349661"
                                 z3="1.659956"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.980489"
                                 y3="-0.38258"
                                 z3="-0.419936"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.707166"
                                 y3="1.476928"
                                 z3="-0.10714"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.017292"
                                 y3="0.989719"
                                 z3="-2.16104"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.565207"
                                 y3="-1.231918"
                                 z3="-0.496987"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.214684"
                                 y3="2.175859"
                                 z3="-0.083733"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.77862"
                                 y3="2.541526"
                                 z3="-0.797508"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.44101"
                                 y3="2.645345"
                                 z3="0.747345"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.308252"
                                 y3="1.401959"
                                 z3="-0.882156"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.364122"
                                 y3="0.387367"
                                 z3="-2.854393"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.148609"
                                 y3="1.907469"
                                 z3="-2.480992"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.127855"
                                 y3="-1.355242"
                                 z3="-0.394698"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.741386"
                                 y3="0.043653"
                                 z3="0.035138"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.273325"
                                 y3="1.480326"
                                 z3="0.697855"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9637,.3123,-.054;-1.0229,.3497,1.66;.9805,-.3826,-.4199;-2.7072,1.4769,-.1071;-1.0173,.9897,-2.161;-1.5652,-1.2319,-.497;.2147,2.1759,-.0837;.7786,2.5415,-.7975;.441,2.6453,.7473;-3.3083,1.402,-.8822;-1.3641,.3874,-2.8544;-1.1486,1.9075,-2.481;1.1279,-1.3552,-.3947;1.7414,.0437,.0351;-3.2733,1.4803,.6979;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72732527</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00217040</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074887</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00217040</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074887</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00611473</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">0.00222532</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="W"
                                 id="a1"
                                 x3="-0.963265"
                                 y3="0.31231"
                                 z3="-0.0535"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.023937"
                                 y3="0.348635"
                                 z3="1.660437"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.980976"
                                 y3="-0.382147"
                                 z3="-0.418447"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.706955"
                                 y3="1.477234"
                                 z3="-0.106188"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.018454"
                                 y3="0.990332"
                                 z3="-2.160513"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.565423"
                                 y3="-1.231347"
                                 z3="-0.497759"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.21456"
                                 y3="2.176113"
                                 z3="-0.084599"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.784423"
                                 y3="2.537358"
                                 z3="-0.795934"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.439808"
                                 y3="2.651261"
                                 z3="0.743661"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.307887"
                                 y3="1.400884"
                                 z3="-0.881099"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.362226"
                                 y3="0.389313"
                                 z3="-2.856602"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.15374"
                                 y3="1.906911"
                                 z3="-2.482793"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.128207"
                                 y3="-1.354932"
                                 z3="-0.399029"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.740475"
                                 y3="0.0416"
                                 z3="0.041253"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.27308"
                                 y3="1.478884"
                                 z3="0.698837"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9633,.3123,-.0535;-1.0239,.3486,1.6604;.981,-.3821,-.4184;-2.707,1.4772,-.1062;-1.0185,.9903,-2.1605;-1.5654,-1.2313,-.4978;.2146,2.1761,-.0846;.7844,2.5374,-.7959;.4398,2.6513,.7437;-3.3079,1.4009,-.8811;-1.3622,.3893,-2.8566;-1.1537,1.9069,-2.4828;1.1282,-1.3549,-.399;1.7405,.0416,.0413;-3.2731,1.4789,.6988;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72734300</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119786</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046163</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119786</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046163</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01287440</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">0.00439668</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="W"
                                 id="a1"
                                 x3="-0.9629"
                                 y3="0.310489"
                                 z3="-0.052763"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.023307"
                                 y3="0.342713"
                                 z3="1.661302"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.980996"
                                 y3="-0.383648"
                                 z3="-0.416946"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.706382"
                                 y3="1.477258"
                                 z3="-0.100326"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.024347"
                                 y3="0.989436"
                                 z3="-2.158685"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.56696"
                                 y3="-1.231542"
                                 z3="-0.499801"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.215581"
                                 y3="2.175097"
                                 z3="-0.085076"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.783084"
                                 y3="2.541567"
                                 z3="-0.795519"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.436204"
                                 y3="2.664136"
                                 z3="0.736601"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.306159"
                                 y3="1.40463"
                                 z3="-0.87652"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.357267"
                                 y3="0.393885"
                                 z3="-2.864492"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.147762"
                                 y3="1.903085"
                                 z3="-2.493669"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.127186"
                                 y3="-1.356481"
                                 z3="-0.401748"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.737498"
                                 y3="0.036887"
                                 z3="0.050375"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.271983"
                                 y3="1.474899"
                                 z3="0.704993"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9629,.3105,-.0528;-1.0233,.3427,1.6613;.981,-.3836,-.4169;-2.7064,1.4773,-.1003;-1.0243,.9894,-2.1587;-1.567,-1.2315,-.4998;.2156,2.1751,-.0851;.7831,2.5416,-.7955;.4362,2.6641,.7366;-3.3062,1.4046,-.8765;-1.3573,.3939,-2.8645;-1.1478,1.9031,-2.4937;1.1272,-1.3565,-.4017;1.7375,.0369,.0504;-3.272,1.4749,.705;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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">-2.72738863</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076415</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220731</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076415</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00702729</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">0.00237910</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="W"
                                 id="a1"
                                 x3="-0.963087"
                                 y3="0.310754"
                                 z3="-0.053769"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.022966"
                                 y3="0.345917"
                                 z3="1.660231"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.981776"
                                 y3="-0.381533"
                                 z3="-0.417821"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.705932"
                                 y3="1.477377"
                                 z3="-0.101441"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.024551"
                                 y3="0.988057"
                                 z3="-2.159578"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.56622"
                                 y3="-1.232245"
                                 z3="-0.498665"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.214389"
                                 y3="2.176601"
                                 z3="-0.086581"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.789125"
                                 y3="2.536562"
                                 z3="-0.794542"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.429177"
                                 y3="2.662185"
                                 z3="0.73855"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.306462"
                                 y3="1.405474"
                                 z3="-0.877117"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.360758"
                                 y3="0.390379"
                                 z3="-2.862097"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.145927"
                                 y3="1.904257"
                                 z3="-2.488422"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.128046"
                                 y3="-1.354483"
                                 z3="-0.407239"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.737922"
                                 y3="0.036974"
                                 z3="0.051979"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.271048"
                                 y3="1.476134"
                                 z3="0.704237"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8O6W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.8364</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9631,.3108,-.0538;-1.023,.3459,1.6602;.9818,-.3815,-.4178;-2.7059,1.4774,-.1014;-1.0246,.9881,-2.1596;-1.5662,-1.2322,-.4987;.2144,2.1766,-.0866;.7891,2.5366,-.7945;.4292,2.6622,.7386;-3.3065,1.4055,-.8771;-1.3608,.3904,-2.8621;-1.1459,1.9043,-2.4884;1.128,-1.3545,-.4072;1.7379,.037,.052;-3.271,1.4761,.7042;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.72738806</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036162</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096050</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036162</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00632184</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">0.00193969</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">2</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">W O O O O O O H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="15">183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">999.0758 1062.7411 1136.1021</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">42.871</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">28.580</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">34.949</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">106.400</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">68.362</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">70.140</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">34.353</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">40.315</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">819.67</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">177.31</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1053.34</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.713596</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="39">-238.487 -231.592 -189.791 -9.987 92.076 108.072 131.726 148.474 160.306 162.054 192.057 216.891 233.378 251.833 289.738 321.568 335.981 352.605 397.091 457.172 482.429 526.016 557.881 707.220 709.769 946.895 994.033 1531.876 1534.926 1539.235 1551.203 3545.575 3550.639 3581.142 3587.431 3623.165 3625.616 3658.919 3668.261</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">W O O O O O O H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.001 0.001 0.001 0.001 0.002 0.001 0.009 0.020 0.011 0.001 -0.002 0.023 -0.023 -0.018 0.004 0.007 -0.002 0.001 -0.025 0.028 -0.028 0.275 -0.226 0.086 0.035 -0.054 0.006 0.219 0.290 -0.172 -0.115 0.043 -0.004 0.266 0.005 -0.038 -0.089 0.001 -0.484 -0.006 -0.298 0.318 -0.224 -0.330 -0.133 -0.000 -0.001 0.001 0.003 0.007 0.001 0.003 0.015 0.012 -0.001 -0.006 -0.030 0.022 0.002 -0.005 0.003 -0.001 -0.006 -0.029 0.024 -0.002 0.133 -0.161 0.035 0.165 -0.121 0.033 -0.273 -0.358 0.213 0.016 -0.010 0.008 -0.180 0.000 0.064 -0.075 -0.000 -0.438 -0.002 -0.258 0.264 0.282 0.428 0.168 -0.004 0.001 -0.000 0.008 -0.000 -0.000 -0.001 -0.024 -0.002 -0.005 -0.009 0.000 0.005 0.024 0.012 0.027 -0.013 0.004 -0.051 0.055 -0.024 0.207 -0.267 0.018 0.663 -0.502 0.121 0.028 0.035 -0.029 0.075 0.005 -0.005 0.002 0.017 -0.007 0.018 -0.019 0.331 0.017 0.130 -0.169 -0.039 -0.053 -0.023 0.002 0.003 0.007 0.022 0.030 0.005 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                           <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">71.045</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">72.823</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">41.321</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">47.283</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="W"
                        id="a1"
                        x3="-0.963087"
                        y3="0.310754"
                        z3="-0.053769"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.022966"
                        y3="0.345917"
                        z3="1.660231"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.981776"
                        y3="-0.381533"
                        z3="-0.417821"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.705932"
                        y3="1.477377"
                        z3="-0.101441"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.024551"
                        y3="0.988057"
                        z3="-2.159578"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.56622"
                        y3="-1.232245"
                        z3="-0.498665"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.214389"
                        y3="2.176601"
                        z3="-0.086581"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.789125"
                        y3="2.536562"
                        z3="-0.794542"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.429177"
                        y3="2.662185"
                        z3="0.73855"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.306462"
                        y3="1.405474"
                        z3="-0.877117"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.360758"
                        y3="0.390379"
                        z3="-2.862097"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.145927"
                        y3="1.904257"
                        z3="-2.488422"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.128046"
                        y3="-1.354483"
                        z3="-0.407239"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.737922"
                        y3="0.036974"
                        z3="0.051979"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.271048"
                        y3="1.476134"
                        z3="0.704237"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="H8O6W"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.8364</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/4H2O.2O.W/h4*1H2;;;/rH8O6W/c1-7(2,3,4,5)6/h1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9631,.3108,-.0538;-1.023,.3459,1.6602;.9818,-.3815,-.4178;-2.7059,1.4774,-.1014;-1.0246,.9881,-2.1596;-1.5662,-1.2322,-.4987;.2144,2.1766,-.0866;.7891,2.5366,-.7945;.4292,2.6622,.7386;-3.3065,1.4055,-.8771;-1.3608,.3904,-2.8621;-1.1459,1.9043,-2.4884;1.128,-1.3545,-.4072;1.7379,.037,.052;-3.271,1.4761,.7042;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-11.483 -11.330 -11.151 -10.500 -10.364 -10.052 -9.942 -9.775 -9.703 -8.602 -4.721 -4.259 -3.380 -2.270 -1.360 -0.804 -0.558 -0.008 0.325 0.945</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000008530</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00004022848899</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006387176194</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">W O O O O O O H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">2.4304 -0.6404 -0.5738 -0.5773 -0.6062 -0.6398 -0.5989 0.3928 0.4076 0.4029 0.4096 0.3972 0.3964 0.4011 0.3984</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="15">2.1231 1.9833 1.8292 1.8304 1.8325 1.9830 1.8279 0.5342 0.5214 0.5249 0.5198 0.5309 0.5307 0.5262 0.5291</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="15">6.1173 4.6160 4.7124 4.7143 4.7457 4.6156 4.7440 0.0730 0.0710 0.0722 0.0706 0.0719 0.0728 0.0727 0.0725</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="15">3.3021 0.0412 0.0322 0.0326 0.0279 0.0412 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="15">14.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">W O O O O O O H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="15">2.519665 -0.665670 -0.185216 -0.185382 -0.201868 -0.665804 -0.203700 0.194224 0.194528 0.200199 0.193126 0.192554 0.206376 0.200832 0.206137</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="15">1.861271 -0.530150 -0.554874 -0.558609 -0.643254 -0.530921 -0.647589 0.462337 0.442102 0.447064 0.439824 0.459276 0.452813 0.447596 0.453114</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="15">2.143311 -0.599712 -0.561740 -0.606740 -0.693055 -0.608647 -0.730273 0.456899 0.482047 0.433273 0.452299 0.479775 0.456543 0.424518 0.471503</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.63639106 11.94590016 -7.96599053</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">15.42499401</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.15968881 -17.66855644 12.16421966 -2.19494455 -8.40603211 -11.96474426</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-59.0255</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">57.7326</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-6.7082</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-56.5023</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-9.7127</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-74.2160</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct18-2020 22:51:43  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct18-2020 22:51:43  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct18-2020 22:51:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct18-2020 22:51:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct18-2020 22:51:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct18-2020 22:51:45  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct18-2020 22:51:47  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">2</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.67665352</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.69868919</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.71180794</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.71623785</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.71872721</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72111770</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72249297</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72346489</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72389818</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72418499</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72457314</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72495887</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72509645</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72538835</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72588184</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72553236</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72620281</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72673171</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72683034</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72695353</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72700027</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72704370</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72708895</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72712753</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72718488</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72718368</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72724453</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72679454</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72723320</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72732931</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72735863</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72728852</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72737040</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72737483</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72735277</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72732527</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72734300</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72738863</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.72738806</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
