<?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">Sep07-2020 18:18:03</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="3.1845"
                        y3="1.9559"
                        z3="11.8482"/>
                  <atom elementType="W"
                        id="a2"
                        x3="4.4801"
                        y3="5.2820"
                        z3="11.3511"/>
                  <atom elementType="W"
                        id="a3"
                        x3="3.3667"
                        y3="8.4353"
                        z3="12.7715"/>
                  <atom elementType="O" id="a4" x3="4.4909" y3="5.0295" z3="9.6304"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.1075"
                        y3="5.6671"
                        z3="11.8280"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.7339"
                        y3="1.7501"
                        z3="12.7751"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.7612"
                        y3="1.8715"
                        z3="10.1680"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.3426"
                        y3="6.7213"
                        z3="11.7319"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.2775"
                        y3="8.2513"
                        z3="14.2757"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.7093"
                        y3="8.9131"
                        z3="13.1634"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.1192"
                        y3="9.7181"
                        z3="11.8143"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.9313"
                        y3="3.6727"
                        z3="12.2634"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.4078"
                        y3="0.5281"
                        z3="12.1922"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.3085"
                        y3="0.1225"
                        z3="13.0818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="HO10W3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">711.5140000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1845,1.9559,11.8482;4.4801,5.282,11.3511;3.3667,8.4353,12.7715;4.4909,5.0295,9.6304;6.1075,5.6671,11.828;1.7339,1.7501,12.7751;2.7612,1.8715,10.168;3.3426,6.7213,11.7319;4.2775,8.2513,14.2757;1.7093,8.9131,13.1634;4.1192,9.7181,11.8143;3.9313,3.6727,12.2634;4.4078,.5281,12.1922;4.3085,.1225,13.0818;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2651" startLine="2649">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2655" startLine="2653">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2664" startLine="2657">
                     <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">Sep07-2020 18:18:01</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">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">Sep07-2020 18:17:59</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">Sep07-2020 18:17:59</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">-4.30807544</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01634447</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">0.00735966</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">0.01634447</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00735966</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03298190</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">0.01499793</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="3.187138"
                                 y3="1.957137"
                                 z3="11.846546"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.466406"
                                 y3="5.286395"
                                 z3="11.339611"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.370572"
                                 y3="8.423086"
                                 z3="12.77551"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.47727"
                                 y3="5.056323"
                                 z3="9.622958"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.09039"
                                 y3="5.653736"
                                 z3="11.817379"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.73951"
                                 y3="1.7596"
                                 z3="12.769488"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.771138"
                                 y3="1.838874"
                                 z3="10.172303"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.350669"
                                 y3="6.727985"
                                 z3="11.731927"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.263664"
                                 y3="8.225737"
                                 z3="14.279523"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.720798"
                                 y3="8.909299"
                                 z3="13.154548"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.139809"
                                 y3="9.701675"
                                 z3="11.840545"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.918678"
                                 y3="3.678471"
                                 z3="12.230464"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.406617"
                                 y3="0.549112"
                                 z3="12.210494"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.318402"
                                 y3="0.15109"
                                 z3="13.103956"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1871,1.9571,11.8465;4.4664,5.2864,11.3396;3.3706,8.4231,12.7755;4.4773,5.0563,9.623;6.0904,5.6537,11.8174;1.7395,1.7596,12.7695;2.7711,1.8389,10.1723;3.3507,6.728,11.7319;4.2637,8.2257,14.2795;1.7208,8.9093,13.1545;4.1398,9.7017,11.8405;3.9187,3.6785,12.2305;4.4066,.5491,12.2105;4.3184,.1511,13.104;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.30933569</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01091403</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">0.00448496</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">0.01091403</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00448496</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04384713</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">0.01815345</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="3.184803"
                                 y3="1.95322"
                                 z3="11.848245"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.459381"
                                 y3="5.291315"
                                 z3="11.322605"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.372174"
                                 y3="8.417562"
                                 z3="12.781817"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.468836"
                                 y3="5.086106"
                                 z3="9.602333"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.088242"
                                 y3="5.63443"
                                 z3="11.803501"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.742707"
                                 y3="1.767055"
                                 z3="12.783915"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.759796"
                                 y3="1.795909"
                                 z3="10.178492"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.369597"
                                 y3="6.742786"
                                 z3="11.731965"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.232028"
                                 y3="8.202418"
                                 z3="14.302313"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.718716"
                                 y3="8.913241"
                                 z3="13.130672"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.170338"
                                 y3="9.698437"
                                 z3="11.875341"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.906627"
                                 y3="3.681917"
                                 z3="12.186617"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.406069"
                                 y3="0.564209"
                                 z3="12.225346"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.341748"
                                 y3="0.169912"
                                 z3="13.122088"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1848,1.9532,11.8482;4.4594,5.2913,11.3226;3.3722,8.4176,12.7818;4.4688,5.0861,9.6023;6.0882,5.6344,11.8035;1.7427,1.7671,12.7839;2.7598,1.7959,10.1785;3.3696,6.7428,11.732;4.232,8.2024,14.3023;1.7187,8.9132,13.1307;4.1703,9.6984,11.8753;3.9066,3.6819,12.1866;4.4061,.5642,12.2253;4.3417,.1699,13.1221;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31003130</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00556693</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">0.00214109</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">0.00556693</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214109</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06677611</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">0.02603907</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="3.177349"
                                 y3="1.944762"
                                 z3="11.848213"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.463731"
                                 y3="5.298411"
                                 z3="11.291319"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.372213"
                                 y3="8.416443"
                                 z3="12.796107"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.463026"
                                 y3="5.128395"
                                 z3="9.565887"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.100835"
                                 y3="5.60519"
                                 z3="11.77266"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.742914"
                                 y3="1.785541"
                                 z3="12.80272"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.73986"
                                 y3="1.732955"
                                 z3="10.186325"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.404661"
                                 y3="6.76355"
                                 z3="11.734714"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.189837"
                                 y3="8.181544"
                                 z3="14.338871"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.70717"
                                 y3="8.907176"
                                 z3="13.104314"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.19579"
                                 y3="9.708598"
                                 z3="11.925754"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.896714"
                                 y3="3.683288"
                                 z3="12.119841"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.401172"
                                 y3="0.574111"
                                 z3="12.25329"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.36579"
                                 y3="0.188555"
                                 z3="13.155234"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1773,1.9448,11.8482;4.4637,5.2984,11.2913;3.3722,8.4164,12.7961;4.463,5.1284,9.5659;6.1008,5.6052,11.7727;1.7429,1.7855,12.8027;2.7399,1.733,10.1863;3.4047,6.7636,11.7347;4.1898,8.1815,14.3389;1.7072,8.9072,13.1043;4.1958,9.7086,11.9258;3.8967,3.6833,12.1198;4.4012,.5741,12.2533;4.3658,.1886,13.1552;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31075229</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00353587</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">0.00121987</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">0.00353587</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00121987</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04473101</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">0.01706324</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="3.172006"
                                 y3="1.937872"
                                 z3="11.844103"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.473416"
                                 y3="5.301879"
                                 z3="11.271226"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.372201"
                                 y3="8.41838"
                                 z3="12.808162"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.462025"
                                 y3="5.157689"
                                 z3="9.542813"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.116643"
                                 y3="5.583807"
                                 z3="11.748364"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.736998"
                                 y3="1.803118"
                                 z3="12.802471"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.732225"
                                 y3="1.689891"
                                 z3="10.187062"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.433042"
                                 y3="6.774021"
                                 z3="11.742547"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.177552"
                                 y3="8.183874"
                                 z3="14.358713"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.697458"
                                 y3="8.888595"
                                 z3="13.102159"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.189733"
                                 y3="9.723921"
                                 z3="11.950019"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.894231"
                                 y3="3.680953"
                                 z3="12.07511"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.393023"
                                 y3="0.574563"
                                 z3="12.277893"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.370509"
                                 y3="0.199957"
                                 z3="13.184609"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.172,1.9379,11.8441;4.4734,5.3019,11.2712;3.3722,8.4184,12.8082;4.462,5.1577,9.5428;6.1166,5.5838,11.7484;1.737,1.8031,12.8025;2.7322,1.6899,10.1871;3.433,6.774,11.7425;4.1776,8.1839,14.3587;1.6975,8.8886,13.1022;4.1897,9.7239,11.95;3.8942,3.681,12.0751;4.393,.5746,12.2779;4.3705,.2,13.1846;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31119402</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00479024</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">0.00156745</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">0.00479024</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156745</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03845668</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">0.01938129</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="3.166581"
                                 y3="1.928824"
                                 z3="11.835374"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.489577"
                                 y3="5.302903"
                                 z3="11.25826"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.372372"
                                 y3="8.426614"
                                 z3="12.820588"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.465802"
                                 y3="5.185142"
                                 z3="9.527704"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.139837"
                                 y3="5.556541"
                                 z3="11.727532"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.724982"
                                 y3="1.817685"
                                 z3="12.786764"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.733731"
                                 y3="1.6523"
                                 z3="10.180878"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.466335"
                                 y3="6.77988"
                                 z3="11.759706"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.191048"
                                 y3="8.21748"
                                 z3="14.368588"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.686852"
                                 y3="8.853664"
                                 z3="13.122127"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.151276"
                                 y3="9.750289"
                                 z3="11.952823"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.892902"
                                 y3="3.674797"
                                 z3="12.036777"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.381483"
                                 y3="0.568073"
                                 z3="12.303635"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.358284"
                                 y3="0.204326"
                                 z3="13.214493"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1666,1.9288,11.8354;4.4896,5.3029,11.2583;3.3724,8.4266,12.8206;4.4658,5.1851,9.5277;6.1398,5.5565,11.7275;1.725,1.8177,12.7868;2.7337,1.6523,10.1809;3.4663,6.7799,11.7597;4.191,8.2175,14.3686;1.6869,8.8537,13.1221;4.1513,9.7503,11.9528;3.8929,3.6748,12.0368;4.3815,.5681,12.3036;4.3583,.2043,13.2145;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31165415</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00420355</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">0.00131610</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">0.00420355</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131610</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05774398</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">0.02712270</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="3.162956"
                                 y3="1.918725"
                                 z3="11.821345"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.50759"
                                 y3="5.302984"
                                 z3="11.243269"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.374433"
                                 y3="8.434212"
                                 z3="12.83796"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.462429"
                                 y3="5.219386"
                                 z3="9.511352"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.167412"
                                 y3="5.522219"
                                 z3="11.695237"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.706101"
                                 y3="1.836142"
                                 z3="12.75143"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.75219"
                                 y3="1.604932"
                                 z3="10.168041"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.507733"
                                 y3="6.782402"
                                 z3="11.784806"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.21922"
                                 y3="8.266471"
                                 z3="14.376795"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.678876"
                                 y3="8.802874"
                                 z3="13.158434"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.093532"
                                 y3="9.779178"
                                 z3="11.951501"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.891839"
                                 y3="3.666942"
                                 z3="11.992813"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.366639"
                                 y3="0.563337"
                                 z3="12.342381"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.330113"
                                 y3="0.218716"
                                 z3="13.259887"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.163,1.9187,11.8213;4.5076,5.303,11.2433;3.3744,8.4342,12.838;4.4624,5.2194,9.5114;6.1674,5.5222,11.6952;1.7061,1.8361,12.7514;2.7522,1.6049,10.168;3.5077,6.7824,11.7848;4.2192,8.2665,14.3768;1.6789,8.8029,13.1584;4.0935,9.7792,11.9515;3.8918,3.6669,11.9928;4.3666,.5633,12.3424;4.3301,.2187,13.2599;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31206413</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342428</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">0.00107015</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">0.00342428</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107015</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04478853</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">0.01622810</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="3.16076"
                                 y3="1.915785"
                                 z3="11.813556"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.52119"
                                 y3="5.301298"
                                 z3="11.239438"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.374675"
                                 y3="8.43665"
                                 z3="12.845512"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.46586"
                                 y3="5.236246"
                                 z3="9.507145"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.185651"
                                 y3="5.501929"
                                 z3="11.682864"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.697698"
                                 y3="1.848363"
                                 z3="12.734759"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.759669"
                                 y3="1.586821"
                                 z3="10.160966"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.533907"
                                 y3="6.779795"
                                 z3="11.801205"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.239939"
                                 y3="8.302937"
                                 z3="14.375866"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.674719"
                                 y3="8.76598"
                                 z3="13.182716"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.048744"
                                 y3="9.793043"
                                 z3="11.941999"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.894127"
                                 y3="3.66225"
                                 z3="11.973998"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.355691"
                                 y3="0.560314"
                                 z3="12.357011"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.308431"
                                 y3="0.227108"
                                 z3="13.278214"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1608,1.9158,11.8136;4.5212,5.3013,11.2394;3.3747,8.4367,12.8455;4.4659,5.2362,9.5071;6.1857,5.5019,11.6829;1.6977,1.8484,12.7348;2.7597,1.5868,10.161;3.5339,6.7798,11.8012;4.2399,8.3029,14.3759;1.6747,8.766,13.1827;4.0487,9.793,11.942;3.8941,3.6622,11.974;4.3557,.5603,12.357;4.3084,.2271,13.2782;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31224909</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270333</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">0.00089352</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">0.00270333</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089352</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04675365</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">0.01662165</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="3.156109"
                                 y3="1.918169"
                                 z3="11.813849"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.538538"
                                 y3="5.295717"
                                 z3="11.253501"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.370841"
                                 y3="8.440865"
                                 z3="12.841315"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.486596"
                                 y3="5.235332"
                                 z3="9.521026"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.203168"
                                 y3="5.488009"
                                 z3="11.700088"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.70246"
                                 y3="1.852647"
                                 z3="12.749789"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.736788"
                                 y3="1.604417"
                                 z3="10.162962"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.555216"
                                 y3="6.772705"
                                 z3="11.81592"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.251353"
                                 y3="8.34969"
                                 z3="14.365312"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.667912"
                                 y3="8.738748"
                                 z3="13.189159"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.005097"
                                 y3="9.799859"
                                 z3="11.91453"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.901841"
                                 y3="3.65707"
                                 z3="11.981842"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.346829"
                                 y3="0.549018"
                                 z3="12.332212"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.298315"
                                 y3="0.216271"
                                 z3="13.253746"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1561,1.9182,11.8138;4.5385,5.2957,11.2535;3.3708,8.4409,12.8413;4.4866,5.2353,9.521;6.2032,5.488,11.7001;1.7025,1.8526,12.7498;2.7368,1.6044,10.163;3.5552,6.7727,11.8159;4.2514,8.3497,14.3653;1.6679,8.7387,13.1892;4.0051,9.7999,11.9145;3.9018,3.6571,11.9818;4.3468,.549,12.3322;4.2983,.2163,13.2537;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31236046</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181314</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">0.00062798</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">0.00181314</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062798</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01635997</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">0.00654843</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="3.155795"
                                 y3="1.920571"
                                 z3="11.814846"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.538464"
                                 y3="5.292701"
                                 z3="11.261793"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.369912"
                                 y3="8.440969"
                                 z3="12.836457"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.491008"
                                 y3="5.22664"
                                 z3="9.529164"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.201523"
                                 y3="5.488955"
                                 z3="11.713274"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.706271"
                                 y3="1.846043"
                                 z3="12.757018"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.730939"
                                 y3="1.620777"
                                 z3="10.162662"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.554231"
                                 y3="6.769306"
                                 z3="11.81815"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.254738"
                                 y3="8.357124"
                                 z3="14.358366"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.66814"
                                 y3="8.740139"
                                 z3="13.188412"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.000466"
                                 y3="9.796606"
                                 z3="11.902587"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.903569"
                                 y3="3.656282"
                                 z3="11.995806"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.347697"
                                 y3="0.547518"
                                 z3="12.317434"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.298309"
                                 y3="0.214889"
                                 z3="13.239281"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1558,1.9206,11.8148;4.5385,5.2927,11.2618;3.3699,8.441,12.8365;4.491,5.2266,9.5292;6.2015,5.489,11.7133;1.7063,1.846,12.757;2.7309,1.6208,10.1627;3.5542,6.7693,11.8181;4.2547,8.3571,14.3584;1.6681,8.7401,13.1884;4.0005,9.7966,11.9026;3.9036,3.6563,11.9958;4.3477,.5475,12.3174;4.2983,.2149,13.2393;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31232085</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160894</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">0.00045247</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">0.00160894</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045247</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01467728</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">0.00631921</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="3.15447"
                                 y3="1.921802"
                                 z3="11.814168"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.541209"
                                 y3="5.289549"
                                 z3="11.269639"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.368767"
                                 y3="8.442816"
                                 z3="12.833195"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.495892"
                                 y3="5.221447"
                                 z3="9.53687"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.203718"
                                 y3="5.485398"
                                 z3="11.723549"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.707504"
                                 y3="1.841443"
                                 z3="12.760139"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.725999"
                                 y3="1.63334"
                                 z3="10.160818"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.558548"
                                 y3="6.7673"
                                 z3="11.824166"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.26156"
                                 y3="8.371801"
                                 z3="14.35121"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.667134"
                                 y3="8.735224"
                                 z3="13.192034"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.987957"
                                 y3="9.796394"
                                 z3="11.888633"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.905522"
                                 y3="3.654567"
                                 z3="12.005949"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.346028"
                                 y3="0.544544"
                                 z3="12.306258"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.296753"
                                 y3="0.212894"
                                 z3="13.228622"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1545,1.9218,11.8142;4.5412,5.2895,11.2696;3.3688,8.4428,12.8332;4.4959,5.2214,9.5369;6.2037,5.4854,11.7235;1.7075,1.8414,12.7601;2.726,1.6333,10.1608;3.5585,6.7673,11.8242;4.2616,8.3718,14.3512;1.6671,8.7352,13.192;3.988,9.7964,11.8886;3.9055,3.6546,12.0059;4.346,.5445,12.3063;4.2968,.2129,13.2286;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31232012</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141516</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">0.00039571</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">0.00141516</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039571</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02329494</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">0.00754170</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="3.152709"
                                 y3="1.921784"
                                 z3="11.81174"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.547185"
                                 y3="5.286134"
                                 z3="11.275555"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.367967"
                                 y3="8.445762"
                                 z3="12.832515"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.497796"
                                 y3="5.222527"
                                 z3="9.542719"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.211293"
                                 y3="5.475221"
                                 z3="11.726446"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.705156"
                                 y3="1.840643"
                                 z3="12.756852"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.724914"
                                 y3="1.639672"
                                 z3="10.157101"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.57118"
                                 y3="6.766518"
                                 z3="11.835142"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.270662"
                                 y3="8.395096"
                                 z3="14.345647"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.665062"
                                 y3="8.72125"
                                 z3="13.199803"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.96648"
                                 y3="9.799603"
                                 z3="11.874721"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.908122"
                                 y3="3.651853"
                                 z3="12.010718"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.341164"
                                 y3="0.540382"
                                 z3="12.301324"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.291374"
                                 y3="0.212075"
                                 z3="13.224967"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1527,1.9218,11.8117;4.5472,5.2861,11.2756;3.368,8.4458,12.8325;4.4978,5.2225,9.5427;6.2113,5.4752,11.7264;1.7052,1.8406,12.7569;2.7249,1.6397,10.1571;3.5712,6.7665,11.8351;4.2707,8.3951,14.3456;1.6651,8.7212,13.1998;3.9665,9.7996,11.8747;3.9081,3.6519,12.0107;4.3412,.5404,12.3013;4.2914,.2121,13.225;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31237707</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058722</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">0.00024595</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">0.00058722</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024595</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08136850</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">0.02658220</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="3.148445"
                                 y3="1.919755"
                                 z3="11.800755"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.565924"
                                 y3="5.278304"
                                 z3="11.289414"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.367623"
                                 y3="8.4552"
                                 z3="12.834986"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.501071"
                                 y3="5.230566"
                                 z3="9.556714"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.236343"
                                 y3="5.442489"
                                 z3="11.726125"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.689194"
                                 y3="1.844982"
                                 z3="12.728081"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.738569"
                                 y3="1.644913"
                                 z3="10.140493"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.612235"
                                 y3="6.766265"
                                 z3="11.869845"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.31019"
                                 y3="8.473064"
                                 z3="14.32475"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.664254"
                                 y3="8.66856"
                                 z3="13.241975"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.885111"
                                 y3="9.811566"
                                 z3="11.833615"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.913981"
                                 y3="3.644295"
                                 z3="12.015685"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.32268"
                                 y3="0.528729"
                                 z3="12.303116"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.265441"
                                 y3="0.209833"
                                 z3="13.229698"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1484,1.9198,11.8008;4.5659,5.2783,11.2894;3.3676,8.4552,12.835;4.5011,5.2306,9.5567;6.2363,5.4425,11.7261;1.6892,1.845,12.7281;2.7386,1.6449,10.1405;3.6122,6.7663,11.8698;4.3102,8.4731,14.3247;1.6643,8.6686,13.242;3.8851,9.8116,11.8336;3.914,3.6443,12.0157;4.3227,.5287,12.3031;4.2654,.2098,13.2297;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31265292</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00161773</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">0.00049550</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">0.00161773</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049550</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02964450</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">0.01231600</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="3.145907"
                                 y3="1.922864"
                                 z3="11.80412"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.570757"
                                 y3="5.273528"
                                 z3="11.304711"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.364787"
                                 y3="8.458531"
                                 z3="12.826971"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.511964"
                                 y3="5.218832"
                                 z3="9.572009"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.239299"
                                 y3="5.441355"
                                 z3="11.747111"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.695555"
                                 y3="1.838173"
                                 z3="12.744722"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.720247"
                                 y3="1.6725"
                                 z3="10.143986"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.615459"
                                 y3="6.763472"
                                 z3="11.875919"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.311275"
                                 y3="8.493148"
                                 z3="14.313994"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.661689"
                                 y3="8.668389"
                                 z3="13.236812"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.873915"
                                 y3="9.808496"
                                 z3="11.812748"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.918619"
                                 y3="3.641946"
                                 z3="12.036556"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.32085"
                                 y3="0.521802"
                                 z3="12.275535"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.27074"
                                 y3="0.195482"
                                 z3="13.200054"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1459,1.9229,11.8041;4.5708,5.2735,11.3047;3.3648,8.4585,12.827;4.512,5.2188,9.572;6.2393,5.4414,11.7471;1.6956,1.8382,12.7447;2.7202,1.6725,10.144;3.6155,6.7635,11.8759;4.3113,8.4931,14.314;1.6617,8.6684,13.2368;3.8739,9.8085,11.8127;3.9186,3.6419,12.0366;4.3209,.5218,12.2755;4.2707,.1955,13.2001;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31260833</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183050</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">0.00056834</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">0.00183050</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056834</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04443116</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">0.01526190</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="3.149708"
                                 y3="1.920562"
                                 z3="11.807576"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.557913"
                                 y3="5.280114"
                                 z3="11.291111"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.367193"
                                 y3="8.454771"
                                 z3="12.830526"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.5025"
                                 y3="5.220881"
                                 z3="9.558474"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.224981"
                                 y3="5.457168"
                                 z3="11.735645"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.698311"
                                 y3="1.838783"
                                 z3="12.746624"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.726548"
                                 y3="1.653162"
                                 z3="10.149468"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.593589"
                                 y3="6.766013"
                                 z3="11.857758"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.293874"
                                 y3="8.45001"
                                 z3="14.330145"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.66399"
                                 y3="8.69631"
                                 z3="13.220264"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.918346"
                                 y3="9.80663"
                                 z3="11.841581"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.91195"
                                 y3="3.646559"
                                 z3="12.02322"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.330855"
                                 y3="0.529864"
                                 z3="12.290326"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.281306"
                                 y3="0.197692"
                                 z3="13.212531"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1497,1.9206,11.8076;4.5579,5.2801,11.2911;3.3672,8.4548,12.8305;4.5025,5.2209,9.5585;6.225,5.4572,11.7356;1.6983,1.8388,12.7466;2.7265,1.6532,10.1495;3.5936,6.766,11.8578;4.2939,8.45,14.3301;1.664,8.6963,13.2203;3.9183,9.8066,11.8416;3.912,3.6466,12.0232;4.3309,.5299,12.2903;4.2813,.1977,13.2125;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31253382</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061272</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">0.00020293</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">0.00061272</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020293</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01848874</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">0.00692586</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="3.150184"
                                 y3="1.918978"
                                 z3="11.80449"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.558107"
                                 y3="5.278721"
                                 z3="11.296062"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.368346"
                                 y3="8.458234"
                                 z3="12.830762"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.50048"
                                 y3="5.220759"
                                 z3="9.563454"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.226107"
                                 y3="5.452344"
                                 z3="11.738501"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.692771"
                                 y3="1.835712"
                                 z3="12.734031"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.737639"
                                 y3="1.653911"
                                 z3="10.143339"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.597208"
                                 y3="6.76587"
                                 z3="11.865091"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.308852"
                                 y3="8.468498"
                                 z3="14.321764"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.667145"
                                 y3="8.690119"
                                 z3="13.235056"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.900561"
                                 y3="9.808436"
                                 z3="11.829184"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.910547"
                                 y3="3.645114"
                                 z3="12.027135"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.328786"
                                 y3="0.527974"
                                 z3="12.292584"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.274329"
                                 y3="0.193846"
                                 z3="13.213798"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1502,1.919,11.8045;4.5581,5.2787,11.2961;3.3683,8.4582,12.8308;4.5005,5.2208,9.5635;6.2261,5.4523,11.7385;1.6928,1.8357,12.734;2.7376,1.6539,10.1433;3.5972,6.7659,11.8651;4.3089,8.4685,14.3218;1.6671,8.6901,13.2351;3.9006,9.8084,11.8292;3.9105,3.6451,12.0271;4.3288,.528,12.2926;4.2743,.1938,13.2138;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31258287</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065634</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">0.00020490</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">0.00065634</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020490</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18572263</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">0.06266626</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="3.146491"
                                 y3="1.91385"
                                 z3="11.78067"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.580126"
                                 y3="5.262307"
                                 z3="11.34764"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.371528"
                                 y3="8.484476"
                                 z3="12.826756"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.511494"
                                 y3="5.218046"
                                 z3="9.615017"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.254804"
                                 y3="5.396952"
                                 z3="11.779027"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.656766"
                                 y3="1.821147"
                                 z3="12.656886"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.793087"
                                 y3="1.68413"
                                 z3="10.100821"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.653575"
                                 y3="6.762624"
                                 z3="11.934452"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.420155"
                                 y3="8.652924"
                                 z3="14.234085"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.693838"
                                 y3="8.613573"
                                 z3="13.356715"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.714838"
                                 y3="9.810387"
                                 z3="11.715676"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.906945"
                                 y3="3.631541"
                                 z3="12.065548"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.301163"
                                 y3="0.50798"
                                 z3="12.284377"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.216253"
                                 y3="0.158582"
                                 z3="13.197579"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1465,1.9139,11.7807;4.5801,5.2623,11.3476;3.3715,8.4845,12.8268;4.5115,5.218,9.615;6.2548,5.397,11.779;1.6568,1.8211,12.6569;2.7931,1.6841,10.1008;3.6536,6.7626,11.9345;4.4202,8.6529,14.2341;1.6938,8.6136,13.3567;3.7148,9.8104,11.7157;3.9069,3.6315,12.0655;4.3012,.508,12.2844;4.2163,.1586,13.1976;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31297530</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104402</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">0.00036047</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">0.00104402</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036047</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05192289</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">0.01639414</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="3.148369"
                                 y3="1.914058"
                                 z3="11.786725"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.570216"
                                 y3="5.266562"
                                 z3="11.337775"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.371436"
                                 y3="8.479429"
                                 z3="12.825866"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.509046"
                                 y3="5.215489"
                                 z3="9.605063"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.241659"
                                 y3="5.416406"
                                 z3="11.776442"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.666544"
                                 y3="1.818676"
                                 z3="12.675914"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.780791"
                                 y3="1.678776"
                                 z3="10.110629"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.629825"
                                 y3="6.762216"
                                 z3="11.915134"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.398393"
                                 y3="8.603635"
                                 z3="14.253483"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.688115"
                                 y3="8.64131"
                                 z3="13.327613"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.766761"
                                 y3="9.811023"
                                 z3="11.739425"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.905474"
                                 y3="3.634787"
                                 z3="12.060289"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.311508"
                                 y3="0.51341"
                                 z3="12.283818"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.232924"
                                 y3="0.162742"
                                 z3="13.197074"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1484,1.9141,11.7867;4.5702,5.2666,11.3378;3.3714,8.4794,12.8259;4.509,5.2155,9.6051;6.2417,5.4164,11.7764;1.6665,1.8187,12.6759;2.7808,1.6788,10.1106;3.6298,6.7622,11.9151;4.3984,8.6036,14.2535;1.6881,8.6413,13.3276;3.7668,9.811,11.7394;3.9055,3.6348,12.0603;4.3115,.5134,12.2838;4.2329,.1627,13.1971;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31288786</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049058</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">0.00019755</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">0.00049058</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00019755</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05028279</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">0.02105440</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="3.151953"
                                 y3="1.907669"
                                 z3="11.778275"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.557878"
                                 y3="5.264591"
                                 z3="11.356332"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.377923"
                                 y3="8.490178"
                                 z3="12.822821"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.50659"
                                 y3="5.209886"
                                 z3="9.623343"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.226188"
                                 y3="5.419336"
                                 z3="11.804433"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.653807"
                                 y3="1.79597"
                                 z3="12.637536"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.818851"
                                 y3="1.68049"
                                 z3="10.093835"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.615088"
                                 y3="6.760354"
                                 z3="11.927325"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.448676"
                                 y3="8.642226"
                                 z3="14.214844"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.710606"
                                 y3="8.650531"
                                 z3="13.375248"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.729164"
                                 y3="9.807417"
                                 z3="11.704396"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.890152"
                                 y3="3.63247"
                                 z3="12.076539"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.315902"
                                 y3="0.513639"
                                 z3="12.288368"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.218285"
                                 y3="0.143761"
                                 z3="13.191955"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.152,1.9077,11.7783;4.5579,5.2646,11.3563;3.3779,8.4902,12.8228;4.5066,5.2099,9.6233;6.2262,5.4193,11.8044;1.6538,1.796,12.6375;2.8189,1.6805,10.0938;3.6151,6.7604,11.9273;4.4487,8.6422,14.2148;1.7106,8.6505,13.3752;3.7292,9.8074,11.7044;3.8902,3.6325,12.0765;4.3159,.5136,12.2884;4.2183,.1438,13.192;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31291542</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085647</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">0.00028358</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">0.00085647</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028358</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02126277</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">0.00717767</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="3.150742"
                                 y3="1.908077"
                                 z3="11.78129"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.556534"
                                 y3="5.266924"
                                 z3="11.351817"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.37704"
                                 y3="8.486877"
                                 z3="12.821878"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.512548"
                                 y3="5.212001"
                                 z3="9.618642"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.222318"
                                 y3="5.427543"
                                 z3="11.806971"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.65804"
                                 y3="1.796664"
                                 z3="12.649858"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.806314"
                                 y3="1.677085"
                                 z3="10.099562"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.606001"
                                 y3="6.759931"
                                 z3="11.918426"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.439183"
                                 y3="8.620963"
                                 z3="14.222303"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.707229"
                                 y3="8.658292"
                                 z3="13.363237"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.748508"
                                 y3="9.807247"
                                 z3="11.713754"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.889907"
                                 y3="3.633893"
                                 z3="12.070549"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.319452"
                                 y3="0.516177"
                                 z3="12.286294"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.227247"
                                 y3="0.146844"
                                 z3="13.190669"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1507,1.9081,11.7813;4.5565,5.2669,11.3518;3.377,8.4869,12.8219;4.5125,5.212,9.6186;6.2223,5.4275,11.807;1.658,1.7967,12.6499;2.8063,1.6771,10.0996;3.606,6.7599,11.9184;4.4392,8.621,14.2223;1.7072,8.6583,13.3632;3.7485,9.8072,11.7138;3.8899,3.6339,12.0705;4.3195,.5162,12.2863;4.2272,.1468,13.1907;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31288380</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067777</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">0.00021260</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">0.00067777</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021260</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04279546</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">0.01782991</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="3.146301"
                                 y3="1.912217"
                                 z3="11.788278"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.563818"
                                 y3="5.271438"
                                 z3="11.33507"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.372289"
                                 y3="8.47672"
                                 z3="12.823534"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.524677"
                                 y3="5.220924"
                                 z3="9.601709"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.228859"
                                 y3="5.430365"
                                 z3="11.794288"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.668704"
                                 y3="1.812766"
                                 z3="12.683683"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.771523"
                                 y3="1.667584"
                                 z3="10.114993"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.605892"
                                 y3="6.760712"
                                 z3="11.901699"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.40266"
                                 y3="8.578168"
                                 z3="14.250315"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.691899"
                                 y3="8.657165"
                                 z3="13.32827"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.784111"
                                 y3="9.809196"
                                 z3="11.744472"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.896794"
                                 y3="3.637336"
                                 z3="12.049431"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.319743"
                                 y3="0.520453"
                                 z3="12.284293"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.243791"
                                 y3="0.163477"
                                 z3="13.195215"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1463,1.9122,11.7883;4.5638,5.2714,11.3351;3.3723,8.4767,12.8235;4.5247,5.2209,9.6017;6.2289,5.4304,11.7943;1.6687,1.8128,12.6837;2.7715,1.6676,10.115;3.6059,6.7607,11.9017;4.4027,8.5782,14.2503;1.6919,8.6572,13.3283;3.7841,9.8092,11.7445;3.8968,3.6373,12.0494;4.3197,.5205,12.2843;4.2438,.1635,13.1952;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31283624</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027412</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">0.00009685</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">0.00027412</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00009685</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02858788</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">0.01123183</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="3.145951"
                                 y3="1.910688"
                                 z3="11.784131"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.563907"
                                 y3="5.268632"
                                 z3="11.347231"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.373377"
                                 y3="8.481898"
                                 z3="12.82059"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.528814"
                                 y3="5.217636"
                                 z3="9.613795"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.228015"
                                 y3="5.425223"
                                 z3="11.810594"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.663374"
                                 y3="1.804847"
                                 z3="12.670619"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.781109"
                                 y3="1.67575"
                                 z3="10.107262"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.60689"
                                 y3="6.759213"
                                 z3="11.911441"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.425788"
                                 y3="8.606591"
                                 z3="14.229347"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.699883"
                                 y3="8.652832"
                                 z3="13.351013"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.755523"
                                 y3="9.807242"
                                 z3="11.721936"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.893301"
                                 y3="3.635017"
                                 z3="12.059947"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.318126"
                                 y3="0.51774"
                                 z3="12.279526"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.237004"
                                 y3="0.155211"
                                 z3="13.187818"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.146,1.9107,11.7841;4.5639,5.2686,11.3472;3.3734,8.4819,12.8206;4.5288,5.2176,9.6138;6.228,5.4252,11.8106;1.6634,1.8048,12.6706;2.7811,1.6758,10.1073;3.6069,6.7592,11.9114;4.4258,8.6066,14.2293;1.6999,8.6528,13.351;3.7555,9.8072,11.7219;3.8933,3.635,12.0599;4.3181,.5177,12.2795;4.237,.1552,13.1878;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31287844</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029107</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">0.00008882</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">0.00029107</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00008882</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06450469</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">0.02462024</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="3.146652"
                                 y3="1.906059"
                                 z3="11.774095"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.562301"
                                 y3="5.264438"
                                 z3="11.369267"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.376863"
                                 y3="8.493061"
                                 z3="12.817082"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.534054"
                                 y3="5.215849"
                                 z3="9.635641"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.225251"
                                 y3="5.414804"
                                 z3="11.83889"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.648436"
                                 y3="1.789419"
                                 z3="12.6325"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.813504"
                                 y3="1.682268"
                                 z3="10.089094"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.608698"
                                 y3="6.757333"
                                 z3="11.932067"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.478639"
                                 y3="8.666469"
                                 z3="14.182243"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.721556"
                                 y3="8.642929"
                                 z3="13.407339"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.691019"
                                 y3="9.803205"
                                 z3="11.679381"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.883591"
                                 y3="3.630764"
                                 z3="12.075691"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.314471"
                                 y3="0.513816"
                                 z3="12.280426"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.216027"
                                 y3="0.138105"
                                 z3="13.181535"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1467,1.9061,11.7741;4.5623,5.2644,11.3693;3.3769,8.4931,12.8171;4.5341,5.2158,9.6356;6.2253,5.4148,11.8389;1.6484,1.7894,12.6325;2.8135,1.6823,10.0891;3.6087,6.7573,11.9321;4.4786,8.6665,14.1822;1.7216,8.6429,13.4073;3.691,9.8032,11.6794;3.8836,3.6308,12.0757;4.3145,.5138,12.2804;4.216,.1381,13.1815;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31296189</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055699</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">0.00017943</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">0.00055699</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017943</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10165789</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">0.03716344</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="3.143074"
                                 y3="1.900244"
                                 z3="11.760115"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.563728"
                                 y3="5.259368"
                                 z3="11.404804"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.379599"
                                 y3="8.506443"
                                 z3="12.807027"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.565309"
                                 y3="5.217379"
                                 z3="9.670819"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.218647"
                                 y3="5.403388"
                                 z3="11.903642"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.630442"
                                 y3="1.767942"
                                 z3="12.590487"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.840809"
                                 y3="1.694036"
                                 z3="10.067016"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.6038"
                                 y3="6.752169"
                                 z3="11.956951"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.556187"
                                 y3="8.747239"
                                 z3="14.097499"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.759294"
                                 y3="8.631118"
                                 z3="13.492624"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.589361"
                                 y3="9.790889"
                                 z3="11.617124"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.868073"
                                 y3="3.624412"
                                 z3="12.092844"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.309173"
                                 y3="0.508804"
                                 z3="12.271518"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.193566"
                                 y3="0.115089"
                                 z3="13.16278"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1431,1.9002,11.7601;4.5637,5.2594,11.4048;3.3796,8.5064,12.807;4.5653,5.2174,9.6708;6.2186,5.4034,11.9036;1.6304,1.7679,12.5905;2.8408,1.694,10.067;3.6038,6.7522,11.957;4.5562,8.7472,14.0975;1.7593,8.6311,13.4926;3.5894,9.7909,11.6171;3.8681,3.6244,12.0928;4.3092,.5088,12.2715;4.1936,.1151,13.1628;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31309488</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082241</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">0.00024258</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">0.00082241</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024258</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25472007</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">0.08589065</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="3.132442"
                                 y3="1.887788"
                                 z3="11.726486"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.576483"
                                 y3="5.252215"
                                 z3="11.478368"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.382764"
                                 y3="8.530535"
                                 z3="12.786143"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.66054"
                                 y3="5.239973"
                                 z3="9.745956"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.207123"
                                 y3="5.371335"
                                 z3="12.05725"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.592053"
                                 y3="1.735638"
                                 z3="12.500468"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.890707"
                                 y3="1.701651"
                                 z3="10.021127"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.598192"
                                 y3="6.739774"
                                 z3="12.011656"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.711364"
                                 y3="8.923826"
                                 z3="13.875625"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.870777"
                                 y3="8.6047"
                                 z3="13.691266"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.334641"
                                 y3="9.74587"
                                 z3="11.509141"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.833612"
                                 y3="3.611968"
                                 z3="12.10231"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.291385"
                                 y3="0.499133"
                                 z3="12.259277"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.138981"
                                 y3="0.074113"
                                 z3="13.130176"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1324,1.8878,11.7265;4.5765,5.2522,11.4784;3.3828,8.5305,12.7861;4.6605,5.24,9.746;6.2071,5.3713,12.0572;1.5921,1.7356,12.5005;2.8907,1.7017,10.0211;3.5982,6.7398,12.0117;4.7114,8.9238,13.8756;1.8708,8.6047,13.6913;3.3346,9.7459,11.5091;3.8336,3.612,12.1023;4.2914,.4991,12.2593;4.139,.0741,13.1302;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31336335</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00103779</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">0.00036108</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">0.00103779</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036108</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17021383</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">0.05598249</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="3.137436"
                                 y3="1.893746"
                                 z3="11.747839"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.565383"
                                 y3="5.260774"
                                 z3="11.428007"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.380821"
                                 y3="8.511666"
                                 z3="12.797916"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.616959"
                                 y3="5.23359"
                                 z3="9.694439"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.204814"
                                 y3="5.40249"
                                 z3="11.976067"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.619649"
                                 y3="1.754146"
                                 z3="12.567476"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.847848"
                                 y3="1.686705"
                                 z3="10.052532"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.584844"
                                 y3="6.745339"
                                 z3="11.966477"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.622298"
                                 y3="8.792577"
                                 z3="14.01718"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.798342"
                                 y3="8.624871"
                                 z3="13.568553"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.504855"
                                 y3="9.778428"
                                 z3="11.577338"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.85099"
                                 y3="3.621136"
                                 z3="12.083587"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.306695"
                                 y3="0.507523"
                                 z3="12.265939"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.18013"
                                 y3="0.105527"
                                 z3="13.151899"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1374,1.8937,11.7478;4.5654,5.2608,11.428;3.3808,8.5117,12.7979;4.617,5.2336,9.6944;6.2048,5.4025,11.9761;1.6196,1.7541,12.5675;2.8478,1.6867,10.0525;3.5848,6.7453,11.9665;4.6223,8.7926,14.0172;1.7983,8.6249,13.5686;3.5049,9.7784,11.5773;3.851,3.6211,12.0836;4.3067,.5075,12.2659;4.1801,.1055,13.1519;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31323556</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067924</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">0.00022622</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">0.00067924</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00022622</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01661652</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">0.00472933</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="3.136609"
                                 y3="1.894799"
                                 z3="11.746787"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.571237"
                                 y3="5.26004"
                                 z3="11.428355"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.379735"
                                 y3="8.510411"
                                 z3="12.797424"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.625019"
                                 y3="5.236093"
                                 z3="9.694794"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.209673"
                                 y3="5.400169"
                                 z3="11.979626"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.61887"
                                 y3="1.759402"
                                 z3="12.567281"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.844789"
                                 y3="1.688627"
                                 z3="10.051733"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.590989"
                                 y3="6.744571"
                                 z3="11.96803"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.625114"
                                 y3="8.801317"
                                 z3="14.010497"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.800398"
                                 y3="8.613635"
                                 z3="13.576127"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.488238"
                                 y3="9.776268"
                                 z3="11.574331"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.854351"
                                 y3="3.620697"
                                 z3="12.081831"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.301382"
                                 y3="0.504161"
                                 z3="12.264804"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.174657"
                                 y3="0.108327"
                                 z3="13.153631"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1366,1.8948,11.7468;4.5712,5.26,11.4284;3.3797,8.5104,12.7974;4.625,5.2361,9.6948;6.2097,5.4002,11.9796;1.6189,1.7594,12.5673;2.8448,1.6886,10.0517;3.591,6.7446,11.968;4.6251,8.8013,14.0105;1.8004,8.6136,13.5761;3.4882,9.7763,11.5743;3.8544,3.6207,12.0818;4.3014,.5042,12.2648;4.1747,.1083,13.1536;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31326230</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036648</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">0.00011427</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">0.00036648</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011427</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11998566</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">0.03725515</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="3.132044"
                                 y3="1.891381"
                                 z3="11.732109"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.583696"
                                 y3="5.257304"
                                 z3="11.453964"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.380029"
                                 y3="8.515264"
                                 z3="12.788708"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.676623"
                                 y3="5.250195"
                                 z3="9.721775"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.208574"
                                 y3="5.391485"
                                 z3="12.045084"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.604271"
                                 y3="1.757236"
                                 z3="12.533873"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.859152"
                                 y3="1.691309"
                                 z3="10.0332"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.59307"
                                 y3="6.737591"
                                 z3="11.986675"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.687715"
                                 y3="8.873927"
                                 z3="13.914954"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.849722"
                                 y3="8.587158"
                                 z3="13.663135"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.368252"
                                 y3="9.755146"
                                 z3="11.534469"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.847737"
                                 y3="3.615603"
                                 z3="12.079278"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.28504"
                                 y3="0.493635"
                                 z3="12.259764"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.145136"
                                 y3="0.101286"
                                 z3="13.148261"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.132,1.8914,11.7321;4.5837,5.2573,11.454;3.38,8.5153,12.7887;4.6766,5.2502,9.7218;6.2086,5.3915,12.0451;1.6043,1.7572,12.5339;2.8592,1.6913,10.0332;3.5931,6.7376,11.9867;4.6877,8.8739,13.915;1.8497,8.5872,13.6631;3.3683,9.7551,11.5345;3.8477,3.6156,12.0793;4.285,.4936,12.2598;4.1451,.1013,13.1483;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31335273</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074793</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">0.00024980</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">0.00074793</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024980</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08548096</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">0.02731490</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="3.134967"
                                 y3="1.893653"
                                 z3="11.742008"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.576056"
                                 y3="5.261428"
                                 z3="11.430741"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.379399"
                                 y3="8.508004"
                                 z3="12.795393"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.649493"
                                 y3="5.245242"
                                 z3="9.697676"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.207327"
                                 y3="5.404472"
                                 z3="12.001825"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.61624"
                                 y3="1.764094"
                                 z3="12.561536"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.843858"
                                 y3="1.683029"
                                 z3="10.047459"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.586823"
                                 y3="6.741801"
                                 z3="11.966365"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.644828"
                                 y3="8.811546"
                                 z3="13.984451"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.814219"
                                 y3="8.600263"
                                 z3="13.603521"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.453733"
                                 y3="9.771795"
                                 z3="11.56749"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.854399"
                                 y3="3.619819"
                                 z3="12.072005"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.293611"
                                 y3="0.499243"
                                 z3="12.265631"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.166108"
                                 y3="0.11413"
                                 z3="13.15915"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.135,1.8937,11.742;4.5761,5.2614,11.4307;3.3794,8.508,12.7954;4.6495,5.2452,9.6977;6.2073,5.4045,12.0018;1.6162,1.7641,12.5615;2.8439,1.683,10.0475;3.5868,6.7418,11.9664;4.6448,8.8115,13.9845;1.8142,8.6003,13.6035;3.4537,9.7718,11.5675;3.8544,3.6198,12.072;4.2936,.4992,12.2656;4.1661,.1141,13.1592;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-4.31330455</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00038791</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">0.00013062</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">0.00038791</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00013062</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02756675</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">0.00865026</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="3.135665"
                                 y3="1.893636"
                                 z3="11.74437"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="4.572187"
                                 y3="5.263537"
                                 z3="11.423453"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="3.379507"
                                 y3="8.505204"
                                 z3="12.797479"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.643141"
                                 y3="5.244281"
                                 z3="9.690308"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.204171"
                                 y3="5.411051"
                                 z3="11.991323"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.619462"
                                 y3="1.766081"
                                 z3="12.568922"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.839381"
                                 y3="1.677358"
                                 z3="10.051427"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.580747"
                                 y3="6.743216"
                                 z3="11.957497"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.633253"
                                 y3="8.788436"
                                 z3="14.003747"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.805553"
                                 y3="8.606215"
                                 z3="13.587325"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.4813"
                                 y3="9.776707"
                                 z3="11.579522"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.855852"
                                 y3="3.620787"
                                 z3="12.067221"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.296021"
                                 y3="0.500802"
                                 z3="12.267957"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.174822"
                                 y3="0.121208"
                                 z3="13.164699"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10W3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">711.5140000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1357,1.8936,11.7444;4.5722,5.2635,11.4235;3.3795,8.5052,12.7975;4.6431,5.2443,9.6903;6.2042,5.4111,11.9913;1.6195,1.7661,12.5689;2.8394,1.6774,10.0514;3.5807,6.7432,11.9575;4.6333,8.7884,14.0037;1.8056,8.6062,13.5873;3.4813,9.7767,11.5795;3.8559,3.6208,12.0672;4.296,.5008,12.268;4.1748,.1212,13.1647;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.31327507</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044957</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">0.00013289</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">0.00044957</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00013289</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00574142</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">0.00203893</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">-1</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">W W W O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="14">183.95093200 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 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">2852.5991 21184.0134 22641.7004</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">45.573</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">35.569</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">37.778</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">118.919</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">31.039</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">32.816</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">38.180</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">44.142</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">2615.75</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">372.08</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">3127.56</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.072021</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="36">-62.622 -53.096 -37.498 -32.954 -24.930 -13.923 80.576 128.337 140.487 145.803 163.709 176.395 194.602 221.764 243.022 249.263 266.400 270.535 307.345 308.223 316.843 321.197 340.715 358.564 659.898 735.405 774.542 829.500 851.697 854.676 908.286 916.236 942.237 974.608 984.470 3627.534</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="14">W W W O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.009 0.011 -0.007 0.033 -0.000 0.031 -0.027 -0.025 -0.009 -0.180 0.095 0.021 0.083 0.219 -0.173 0.010 0.303 0.041 -0.099 0.140 -0.005 -0.096 -0.154 0.234 -0.036 0.057 -0.019 -0.035 0.125 -0.046 0.048 -0.162 -0.147 0.438 -0.176 0.038 -0.285 -0.268 -0.101 -0.334 -0.272 -0.110 -0.005 0.023 -0.002 0.010 -0.020 0.045 -0.008 -0.002 -0.035 0.084 -0.112 0.050 -0.013 0.002 0.106 0.142 -0.154 0.239 -0.297 0.271 0.017 -0.003 0.018 -0.080 -0.034 -0.035 -0.000 -0.025 -0.006 -0.068 0.028 0.022 -0.006 -0.015 0.012 0.110 0.152 -0.007 -0.435 0.227 -0.313 -0.556 0.006 0.083 0.043 0.002 0.029 -0.039 -0.011 -0.108 -0.016 0.198 -0.243 -0.028 -0.077 0.284 0.116 -0.053 0.214 -0.046 0.079 0.134 0.024 -0.191 0.057 -0.436 0.101 -0.412 -0.061 0.059 -0.182 0.133 -0.049 0.133 0.232 0.152 0.016 0.117 -0.173 -0.048 0.092 -0.271 -0.049 0.078 0.040 0.044 -0.008 -0.061 -0.065 0.046 0.022 0.024 -0.012 -0.298 -0.271 0.038 0.021 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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="36"
                            units="nonsi:cm-1">-62.622046 -53.095840 -37.497961 -32.954448 -24.929662 -13.922937 80.575775 128.336978 140.486875 145.803445 163.708832 176.395329 194.602108 221.763759 243.021993 249.263093 266.399924 270.534577 307.344712 308.223174 316.843090 321.197470 340.714757 358.563785 659.897544 735.404838 774.541953 829.500499 851.697010 854.676017 908.285672 916.236386 942.236654 974.608430 984.470013 3627.533875</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="36"
                            units="nonsi2:1e-40.esu2.cm2">330.229662 325.907715 218.026205 578.626379 7.120302 0.000000 39.336094 1009.872335 717.707398 100.858356 367.276677 1586.619507 977.768812 379.404021 537.461530 522.404376 717.792565 118.443002 121.163100 71.920712 113.763422 39.849959 386.503536 273.235868 3803.617505 825.257389 12883.294773 3937.073359 2189.082663 2135.606325 1638.374568 1781.327936 40.755943 206.990323 122.522426 439.371102</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="36"
                            units="nonsi2:km.mole-1">-5.183480 -4.337437 -2.049248 -4.779587 -0.044493 0.000000 0.794463 32.486009 25.273259 3.686020 15.071051 70.151658 47.693785 21.089708 32.739424 32.639452 47.930408 8.031751 9.334137 5.556449 9.034933 3.208323 33.008249 24.557390 629.145971 152.122682 2501.208870 818.593382 467.331822 457.510205 373.004208 409.100004 9.625627 50.565962 30.234038 399.503912</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="6"
                               units="nonsi:cm-1">-62.622 -53.096 -37.498 -32.954 -24.930 -13.923</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="6"
                               units="nonsi:cm-1">57.565 2.609 24.998 33.665 -13.215 26.491</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="6"
                               units="nonsi:hartree">0.007 0.023 0.031 -0.042 0.002 0.057</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="6"
                               units="nonsi:hartree">-0.071 -0.041 -0.018 -0.043 -0.006 0.031</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="6"
                               units="nonsi:hartree">0.030 -0.044 0.028 0.036 -0.001 -0.004</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="6"
                               units="nonsi2:km.mol-1">5.819 4.092 1.969 4.764 0.036 4.140</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="6"
                               units="nonsi:hartree">0.00302728 0.00000748 0.00128482 0.00207861 -0.00020659 0.00217146</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="6"
                               units="nonsi:hartree">24.139732 29.047869 54.327969 48.464822 31.260911 81.760432</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">2852.5991 21184.0134 22641.7004</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">45.573</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">35.569</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">60.185</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">141.326</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">33.416</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">35.193</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">46.107</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">52.068</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="W"
                        id="a1"
                        x3="3.135665"
                        y3="1.893636"
                        z3="11.74437"/>
                  <atom elementType="W"
                        id="a2"
                        x3="4.572187"
                        y3="5.263537"
                        z3="11.423453"/>
                  <atom elementType="W"
                        id="a3"
                        x3="3.379507"
                        y3="8.505204"
                        z3="12.797479"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.643141"
                        y3="5.244281"
                        z3="9.690308"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.204171"
                        y3="5.411051"
                        z3="11.991323"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.619462"
                        y3="1.766081"
                        z3="12.568922"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.839381"
                        y3="1.677358"
                        z3="10.051427"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.580747"
                        y3="6.743216"
                        z3="11.957497"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.633253"
                        y3="8.788436"
                        z3="14.003747"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.805553"
                        y3="8.606215"
                        z3="13.587325"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.4813"
                        y3="9.776707"
                        z3="11.579522"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.855852"
                        y3="3.620787"
                        z3="12.067221"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.296021"
                        y3="0.500802"
                        z3="12.267957"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.174822"
                        y3="0.121208"
                        z3="13.164699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="HO10W3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">711.5140000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.9O.3W/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10W3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1357,1.8936,11.7444;4.5722,5.2635,11.4235;3.3795,8.5052,12.7975;4.6431,5.2443,9.6903;6.2042,5.4111,11.9913;1.6195,1.7661,12.5689;2.8394,1.6774,10.0514;3.5807,6.7432,11.9575;4.6333,8.7884,14.0037;1.8056,8.6062,13.5873;3.4813,9.7767,11.5795;3.8559,3.6208,12.0672;4.296,.5008,12.268;4.1748,.1212,13.1647;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1</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">64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83</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">-8.305 -8.080 -7.999 -7.829 -7.515 -7.509 -7.375 -6.766 -6.757 -6.386 -3.170 -2.961 -2.380 -2.191 -2.038 -1.545 -1.291 -1.195 -1.063 -0.663</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">0.00000000016339</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00012242692921</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00013727713168</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">W W W O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">2.4540 2.4832 2.2507 -0.7799 -0.7790 -0.7680 -0.7685 -1.0375 -0.8706 -0.8688 -0.8709 -1.0329 -0.7590 0.3471</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="14">2.0883 2.0684 2.1028 1.9721 1.9724 1.9731 1.9728 1.9322 1.9575 1.9576 1.9573 1.9332 1.8884 0.5602</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="14">6.1102 6.1054 6.1804 4.7705 4.7692 4.7569 4.7582 5.0756 4.8804 4.8787 4.8811 5.0698 4.8374 0.0927</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="14">3.3219 3.3169 3.4406 0.0373 0.0374 0.0381 0.0376 0.0297 0.0327 0.0325 0.0326 0.0299 0.0331 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="14">14.0255 14.0261 14.0255 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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="14">W W W O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="14">2.450732 2.446626 2.361511 -0.806820 -0.805649 -0.791292 -0.796779 -0.969856 -0.914454 -0.913710 -0.915480 -0.950954 -0.536894 0.143019</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="14">1.948179 1.962824 1.916606 -0.686739 -0.684395 -0.672643 -0.663086 -0.727919 -0.806918 -0.805076 -0.807575 -0.701469 -0.703668 0.431877</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="14">0.279651 1.999811 2.014718 -0.673311 -0.697838 -0.244343 -0.246735 -0.834304 -0.822812 -0.819374 -0.825379 -0.246454 -0.341171 0.457542</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-16.24066421 -42.97637333 -56.94976968</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">73.17106057</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">342.53119450 -173.67903308 -209.72649893 4.12281814 -607.00448693 -346.65401264</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-91.1024</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">105.1188</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-32.7356</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-95.3675</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-3.2834</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-117.3702</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 18:17:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 18:17:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 18:17:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 18:17:59  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">Sep07-2020 18:18:00  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 18:18:01  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">Sep07-2020 18:18:03  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-1</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.30807544</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.30933569</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31003130</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31075229</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31119402</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31165415</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31206413</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31224909</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31236046</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31232085</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31232012</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31237707</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31265292</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31260833</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31253382</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31258287</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31297530</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31288786</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31291542</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31288380</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31283624</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31287844</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31296189</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31309488</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31336335</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31323556</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31326230</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31335273</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31330455</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.31327507</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
