<?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">Sep08-2020 09:00:44</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="V"
                        id="a1"
                        x3="3.1845"
                        y3="1.9559"
                        z3="11.8482"/>
                  <atom elementType="V"
                        id="a2"
                        x3="4.4801"
                        y3="5.2820"
                        z3="11.3511"/>
                  <atom elementType="V"
                        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="HO10V3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.8185</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/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="2470" startLine="2468">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2474" startLine="2472">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2483" startLine="2476">
                     <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="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep08-2020 09:00:42</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">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</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">Sep08-2020 09:00:43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">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">Sep08-2020 09:00:41</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">-4.45259327</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10134427</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">0.04358297</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">0.10134427</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04358297</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21084139</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">0.08228743</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="V"
                                 id="a1"
                                 x3="3.163298"
                                 y3="2.076327"
                                 z3="11.849392"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.495301"
                                 y3="5.285051"
                                 z3="11.314305"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.380077"
                                 y3="8.304523"
                                 z3="12.776076"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.478548"
                                 y3="5.02947"
                                 z3="9.654782"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.061789"
                                 y3="5.635866"
                                 z3="11.805727"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.809665"
                                 y3="1.888441"
                                 z3="12.810436"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.743199"
                                 y3="1.959584"
                                 z3="10.238975"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.363467"
                                 y3="6.662002"
                                 z3="11.700873"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.202263"
                                 y3="8.047114"
                                 z3="14.253955"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.746328"
                                 y3="8.722853"
                                 z3="13.082291"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.144911"
                                 y3="9.549216"
                                 z3="11.881253"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.932477"
                                 y3="3.733068"
                                 z3="12.232704"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.389652"
                                 y3="0.691652"
                                 z3="12.194405"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.310085"
                                 y3="0.333351"
                                 z3="13.100075"/>
                        </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="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1633,2.0763,11.8494;4.4953,5.2851,11.3143;3.3801,8.3045,12.7761;4.4785,5.0295,9.6548;6.0618,5.6359,11.8057;1.8097,1.8884,12.8104;2.7432,1.9596,10.239;3.3635,6.662,11.7009;4.2023,8.0471,14.254;1.7463,8.7229,13.0823;4.1449,9.5492,11.8813;3.9325,3.7331,12.2327;4.3897,.6917,12.1944;4.3101,.3334,13.1001;/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">-4.48877316</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02340264</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">0.01129488</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">0.02340264</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01129488</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16717245</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">0.06016720</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="V"
                                 id="a1"
                                 x3="3.153415"
                                 y3="2.159965"
                                 z3="11.858585"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.493444"
                                 y3="5.287325"
                                 z3="11.290415"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.385639"
                                 y3="8.202759"
                                 z3="12.774788"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.472551"
                                 y3="5.026029"
                                 z3="9.651816"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.041152"
                                 y3="5.62408"
                                 z3="11.782516"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.849027"
                                 y3="1.97334"
                                 z3="12.853317"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.704487"
                                 y3="2.017159"
                                 z3="10.281347"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.369411"
                                 y3="6.624561"
                                 z3="11.672122"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.123907"
                                 y3="7.879941"
                                 z3="14.256655"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.76402"
                                 y3="8.624774"
                                 z3="13.006021"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.204541"
                                 y3="9.429714"
                                 z3="11.949414"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.927727"
                                 y3="3.773071"
                                 z3="12.208479"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.391065"
                                 y3="0.8063"
                                 z3="12.193309"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.340677"
                                 y3="0.4895"
                                 z3="13.116467"/>
                        </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="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1534,2.16,11.8586;4.4934,5.2873,11.2904;3.3856,8.2028,12.7748;4.4726,5.026,9.6518;6.0412,5.6241,11.7825;1.849,1.9733,12.8533;2.7045,2.0172,10.2813;3.3694,6.6246,11.6721;4.1239,7.8799,14.2567;1.764,8.6248,13.006;4.2045,9.4297,11.9494;3.9277,3.7731,12.2085;4.3911,.8063,12.1933;4.3407,.4895,13.1165;/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">-4.49241479</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02179231</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">0.00900251</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">0.02179231</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00900251</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05589222</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">0.02065903</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="V"
                                 id="a1"
                                 x3="3.150838"
                                 y3="2.172882"
                                 z3="11.867449"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.492024"
                                 y3="5.289426"
                                 z3="11.279528"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.382806"
                                 y3="8.179942"
                                 z3="12.772729"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.473708"
                                 y3="5.02458"
                                 z3="9.634911"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.046081"
                                 y3="5.627342"
                                 z3="11.772401"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.857545"
                                 y3="1.986157"
                                 z3="12.888682"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.672804"
                                 y3="2.020693"
                                 z3="10.291721"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.369779"
                                 y3="6.624815"
                                 z3="11.656324"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.076048"
                                 y3="7.824049"
                                 z3="14.274393"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.759718"
                                 y3="8.632153"
                                 z3="12.968188"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.24883"
                                 y3="9.407621"
                                 z3="11.987724"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.9263"
                                 y3="3.779911"
                                 z3="12.196173"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.396445"
                                 y3="0.824256"
                                 z3="12.187621"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.368136"
                                 y3="0.524691"
                                 z3="13.117406"/>
                        </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="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1508,2.1729,11.8674;4.492,5.2894,11.2795;3.3828,8.1799,12.7727;4.4737,5.0246,9.6349;6.0461,5.6273,11.7724;1.8575,1.9862,12.8887;2.6728,2.0207,10.2917;3.3698,6.6248,11.6563;4.076,7.824,14.2744;1.7597,8.6322,12.9682;4.2488,9.4076,11.9877;3.9263,3.7799,12.1962;4.3964,.8243,12.1876;4.3681,.5247,13.1174;/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">-4.49305329</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01068524</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">0.00382393</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">0.01068524</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00382393</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07872945</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">0.03057532</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="V"
                                 id="a1"
                                 x3="3.143778"
                                 y3="2.182224"
                                 z3="11.883718"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.493477"
                                 y3="5.291822"
                                 z3="11.271038"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.37659"
                                 y3="8.160438"
                                 z3="12.765054"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.486698"
                                 y3="5.021973"
                                 z3="9.619093"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.052662"
                                 y3="5.63248"
                                 z3="11.772379"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.879214"
                                 y3="1.991933"
                                 z3="12.953861"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.608724"
                                 y3="2.027506"
                                 z3="10.316694"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.37194"
                                 y3="6.631018"
                                 z3="11.634236"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.997319"
                                 y3="7.761195"
                                 z3="14.296009"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.754251"
                                 y3="8.660597"
                                 z3="12.903936"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.31246"
                                 y3="9.383228"
                                 z3="12.039563"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.924138"
                                 y3="3.784283"
                                 z3="12.182575"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.40245"
                                 y3="0.835628"
                                 z3="12.160546"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.417361"
                                 y3="0.554192"
                                 z3="13.096549"/>
                        </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="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1438,2.1822,11.8837;4.4935,5.2918,11.271;3.3766,8.1604,12.7651;4.4867,5.022,9.6191;6.0527,5.6325,11.7724;1.8792,1.9919,12.9539;2.6087,2.0275,10.3167;3.3719,6.631,11.6342;3.9973,7.7612,14.296;1.7543,8.6606,12.9039;4.3125,9.3832,12.0396;3.9241,3.7843,12.1826;4.4024,.8356,12.1605;4.4174,.5542,13.0965;/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">-4.49325072</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00814869</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">0.00349733</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">0.00814869</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349733</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04728466</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">0.01757361</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="V"
                                 id="a1"
                                 x3="3.138852"
                                 y3="2.190068"
                                 z3="11.894016"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.497765"
                                 y3="5.292637"
                                 z3="11.267493"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.373373"
                                 y3="8.150863"
                                 z3="12.761353"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.49555"
                                 y3="5.018583"
                                 z3="9.619278"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.052158"
                                 y3="5.633556"
                                 z3="11.773246"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.900556"
                                 y3="1.998383"
                                 z3="12.989668"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.571925"
                                 y3="2.040333"
                                 z3="10.341207"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.376118"
                                 y3="6.632497"
                                 z3="11.622657"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.950034"
                                 y3="7.731781"
                                 z3="14.301684"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.756076"
                                 y3="8.668715"
                                 z3="12.862725"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.340307"
                                 y3="9.36484"
                                 z3="12.068024"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.925534"
                                 y3="3.788607"
                                 z3="12.179342"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.401792"
                                 y3="0.842636"
                                 z3="12.138966"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.441021"
                                 y3="0.56502"
                                 z3="13.07559"/>
                        </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="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1389,2.1901,11.894;4.4978,5.2926,11.2675;3.3734,8.1509,12.7614;4.4955,5.0186,9.6193;6.0522,5.6336,11.7732;1.9006,1.9984,12.9897;2.5719,2.0403,10.3412;3.3761,6.6325,11.6227;3.95,7.7318,14.3017;1.7561,8.6687,12.8627;4.3403,9.3648,12.068;3.9255,3.7886,12.1793;4.4018,.8426,12.139;4.441,.565,13.0756;/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">-4.49342538</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00495125</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">0.00162480</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">0.00495125</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00162480</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09779555</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">0.03635654</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="V"
                                 id="a1"
                                 x3="3.129023"
                                 y3="2.20097"
                                 z3="11.918295"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.51013"
                                 y3="5.294713"
                                 z3="11.258269"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.364293"
                                 y3="8.137399"
                                 z3="12.752968"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.522257"
                                 y3="5.008342"
                                 z3="9.614911"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.056684"
                                 y3="5.639602"
                                 z3="11.77598"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.944317"
                                 y3="2.007601"
                                 z3="13.067603"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.491233"
                                 y3="2.064355"
                                 z3="10.394785"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.386168"
                                 y3="6.640261"
                                 z3="11.593238"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.852238"
                                 y3="7.675293"
                                 z3="14.310165"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.75758"
                                 y3="8.692376"
                                 z3="12.781955"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.391428"
                                 y3="9.33864"
                                 z3="12.131725"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.930261"
                                 y3="3.797035"
                                 z3="12.174565"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.396982"
                                 y3="0.847268"
                                 z3="12.093105"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.488467"
                                 y3="0.574664"
                                 z3="13.027686"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.129,2.201,11.9183;4.5101,5.2947,11.2583;3.3643,8.1374,12.753;4.5223,5.0083,9.6149;6.0567,5.6396,11.776;1.9443,2.0076,13.0676;2.4912,2.0644,10.3948;3.3862,6.6403,11.5932;3.8522,7.6753,14.3102;1.7576,8.6924,12.782;4.3914,9.3386,12.1317;3.9303,3.797,12.1746;4.397,.8473,12.0931;4.4885,.5747,13.0277;/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">-4.49367613</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114874</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">0.00050023</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">0.00114874</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050023</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06356956</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">0.02430880</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="V"
                                 id="a1"
                                 x3="3.122783"
                                 y3="2.210332"
                                 z3="11.93563"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.520641"
                                 y3="5.295196"
                                 z3="11.254409"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.357214"
                                 y3="8.128023"
                                 z3="12.746039"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.543168"
                                 y3="4.997762"
                                 z3="9.613778"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.06294"
                                 y3="5.643865"
                                 z3="11.779744"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.975318"
                                 y3="2.013515"
                                 z3="13.120665"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.436268"
                                 y3="2.086032"
                                 z3="10.43302"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.394509"
                                 y3="6.64433"
                                 z3="11.572336"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.788669"
                                 y3="7.640776"
                                 z3="14.31206"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.757987"
                                 y3="8.704129"
                                 z3="12.730127"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.418793"
                                 y3="9.322248"
                                 z3="12.172092"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.935046"
                                 y3="3.803335"
                                 z3="12.175515"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.390787"
                                 y3="0.850829"
                                 z3="12.059626"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.516939"
                                 y3="0.578147"
                                 z3="12.990209"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1228,2.2103,11.9356;4.5206,5.2952,11.2544;3.3572,8.128,12.746;4.5432,4.9978,9.6138;6.0629,5.6439,11.7797;1.9753,2.0135,13.1207;2.4363,2.086,10.433;3.3945,6.6443,11.5723;3.7887,7.6408,14.3121;1.758,8.7041,12.7301;4.4188,9.3222,12.1721;3.935,3.8033,12.1755;4.3908,.8508,12.0596;4.5169,.5781,12.9902;/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">-4.49378404</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181213</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">0.00084372</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">0.00181213</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084372</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08238682</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">0.03199266</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="V"
                                 id="a1"
                                 x3="3.114842"
                                 y3="2.222581"
                                 z3="11.959067"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.53332"
                                 y3="5.295155"
                                 z3="11.252041"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.347753"
                                 y3="8.117036"
                                 z3="12.735444"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.571488"
                                 y3="4.980795"
                                 z3="9.615235"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.070039"
                                 y3="5.649441"
                                 z3="11.788229"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.017997"
                                 y3="2.016456"
                                 z3="13.189027"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.365512"
                                 y3="2.116465"
                                 z3="10.485701"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.404905"
                                 y3="6.649814"
                                 z3="11.544168"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.706282"
                                 y3="7.59832"
                                 z3="14.309826"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.760895"
                                 y3="8.722273"
                                 z3="12.663831"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.452551"
                                 y3="9.29966"
                                 z3="12.223202"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.939848"
                                 y3="3.811921"
                                 z3="12.180794"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.381879"
                                 y3="0.857116"
                                 z3="12.013124"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.55375"
                                 y3="0.581487"
                                 z3="12.935561"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1148,2.2226,11.9591;4.5333,5.2952,11.252;3.3478,8.117,12.7354;4.5715,4.9808,9.6152;6.07,5.6494,11.7882;2.018,2.0165,13.189;2.3655,2.1165,10.4857;3.4049,6.6498,11.5442;3.7063,7.5983,14.3098;1.7609,8.7223,12.6638;4.4526,9.2997,12.2232;3.9398,3.8119,12.1808;4.3819,.8571,12.0131;4.5537,.5815,12.9356;/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">-4.49379410</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00251479</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">0.00115043</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">0.00251479</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115043</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09588544</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">0.03785007</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="V"
                                 id="a1"
                                 x3="3.106227"
                                 y3="2.237272"
                                 z3="11.987595"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.549283"
                                 y3="5.294482"
                                 z3="11.250943"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.335675"
                                 y3="8.104196"
                                 z3="12.722005"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.606663"
                                 y3="4.95895"
                                 z3="9.618941"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.079519"
                                 y3="5.65617"
                                 z3="11.800029"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.07167"
                                 y3="2.017818"
                                 z3="13.268012"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.283519"
                                 y3="2.15521"
                                 z3="10.55224"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.418264"
                                 y3="6.655534"
                                 z3="11.511149"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.610397"
                                 y3="7.551485"
                                 z3="14.302071"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.766109"
                                 y3="8.743483"
                                 z3="12.587529"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.486197"
                                 y3="9.272308"
                                 z3="12.282455"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.94627"
                                 y3="3.822026"
                                 z3="12.189682"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.367861"
                                 y3="0.865359"
                                 z3="11.956706"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.593407"
                                 y3="0.584224"
                                 z3="12.865892"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1062,2.2373,11.9876;4.5493,5.2945,11.2509;3.3357,8.1042,12.722;4.6067,4.9589,9.6189;6.0795,5.6562,11.8;2.0717,2.0178,13.268;2.2835,2.1552,10.5522;3.4183,6.6555,11.5111;3.6104,7.5515,14.3021;1.7661,8.7435,12.5875;4.4862,9.2723,12.2825;3.9463,3.822,12.1897;4.3679,.8654,11.9567;4.5934,.5842,12.8659;/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">-4.49369621</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00357557</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">0.00136830</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">0.00357557</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00136830</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02115652</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">0.00738588</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="V"
                                 id="a1"
                                 x3="3.104845"
                                 y3="2.237148"
                                 z3="11.986487"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.55119"
                                 y3="5.2925"
                                 z3="11.258317"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.335542"
                                 y3="8.107454"
                                 z3="12.718868"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.61561"
                                 y3="4.953414"
                                 z3="9.626703"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.079526"
                                 y3="5.656685"
                                 z3="11.813063"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.0684"
                                 y3="2.011246"
                                 z3="13.264892"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.282958"
                                 y3="2.162271"
                                 z3="10.549633"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.418365"
                                 y3="6.653471"
                                 z3="11.511099"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.631553"
                                 y3="7.563565"
                                 z3="14.298379"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.759601"
                                 y3="8.734169"
                                 z3="12.597803"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.472806"
                                 y3="9.282843"
                                 z3="12.263373"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.944975"
                                 y3="3.821587"
                                 z3="12.198151"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.366292"
                                 y3="0.865037"
                                 z3="11.950428"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.589398"
                                 y3="0.57713"
                                 z3="12.858056"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.1048,2.2371,11.9865;4.5512,5.2925,11.2583;3.3355,8.1075,12.7189;4.6156,4.9534,9.6267;6.0795,5.6567,11.8131;2.0684,2.0112,13.2649;2.283,2.1623,10.5496;3.4184,6.6535,11.5111;3.6316,7.5636,14.2984;1.7596,8.7342,12.5978;4.4728,9.2828,12.2634;3.945,3.8216,12.1982;4.3663,.865,11.9504;4.5894,.5771,12.8581;/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">-4.49374504</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00280211</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">0.00100817</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">0.00280211</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100817</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16960548</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">0.06356741</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="V"
                                 id="a1"
                                 x3="3.084133"
                                 y3="2.267891"
                                 z3="12.029398"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.587864"
                                 y3="5.277788"
                                 z3="11.300597"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.31636"
                                 y3="8.096361"
                                 z3="12.676438"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.723487"
                                 y3="4.878389"
                                 z3="9.684099"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.092963"
                                 y3="5.670277"
                                 z3="11.906408"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.146318"
                                 y3="1.972769"
                                 z3="13.371072"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.149221"
                                 y3="2.275755"
                                 z3="10.658156"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.445864"
                                 y3="6.646189"
                                 z3="11.453638"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.592504"
                                 y3="7.54591"
                                 z3="14.258121"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.734602"
                                 y3="8.704968"
                                 z3="12.527533"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.448737"
                                 y3="9.289853"
                                 z3="12.252751"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.947056"
                                 y3="3.839893"
                                 z3="12.268997"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.328867"
                                 y3="0.895646"
                                 z3="11.819592"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.623086"
                                 y3="0.556829"
                                 z3="12.68845"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0841,2.2679,12.0294;4.5879,5.2778,11.3006;3.3164,8.0964,12.6764;4.7235,4.8784,9.6841;6.093,5.6703,11.9064;2.1463,1.9728,13.3711;2.1492,2.2758,10.6582;3.4459,6.6462,11.4536;3.5925,7.5459,14.2581;1.7346,8.705,12.5275;4.4487,9.2899,12.2528;3.9471,3.8399,12.269;4.3289,.8956,11.8196;4.6231,.5568,12.6884;/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">-4.49362628</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00222433</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">0.00111144</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">0.00222433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111144</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04867960</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">0.01887991</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="V"
                                 id="a1"
                                 x3="3.080654"
                                 y3="2.284318"
                                 z3="12.040811"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.597671"
                                 y3="5.270776"
                                 z3="11.315908"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.311629"
                                 y3="8.087539"
                                 z3="12.663735"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.748118"
                                 y3="4.847623"
                                 z3="9.706188"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.098131"
                                 y3="5.672846"
                                 z3="11.928758"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.165023"
                                 y3="1.962561"
                                 z3="13.392055"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.122548"
                                 y3="2.322722"
                                 z3="10.685613"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.452692"
                                 y3="6.637229"
                                 z3="11.439145"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.588073"
                                 y3="7.540195"
                                 z3="14.246008"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.72594"
                                 y3="8.685432"
                                 z3="12.513153"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.436304"
                                 y3="9.288444"
                                 z3="12.239906"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.950745"
                                 y3="3.847532"
                                 z3="12.300777"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.318911"
                                 y3="0.915505"
                                 z3="11.783424"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.624622"
                                 y3="0.555797"
                                 z3="12.63977"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0807,2.2843,12.0408;4.5977,5.2708,11.3159;3.3116,8.0875,12.6637;4.7481,4.8476,9.7062;6.0981,5.6728,11.9288;2.165,1.9626,13.3921;2.1225,2.3227,10.6856;3.4527,6.6372,11.4391;3.5881,7.5402,14.246;1.7259,8.6854,12.5132;4.4363,9.2884,12.2399;3.9507,3.8475,12.3008;4.3189,.9155,11.7834;4.6246,.5558,12.6398;/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">-4.49362388</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286458</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">0.00131601</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">0.00286458</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131601</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07663765</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">0.02502042</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="V"
                                 id="a1"
                                 x3="3.082913"
                                 y3="2.308797"
                                 z3="12.053282"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.607534"
                                 y3="5.25847"
                                 z3="11.341152"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.305728"
                                 y3="8.075831"
                                 z3="12.648657"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.761585"
                                 y3="4.802195"
                                 z3="9.742021"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.105665"
                                 y3="5.676271"
                                 z3="11.946803"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.18135"
                                 y3="1.949217"
                                 z3="13.403262"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.110912"
                                 y3="2.39936"
                                 z3="10.711575"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.454701"
                                 y3="6.617001"
                                 z3="11.434742"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.586717"
                                 y3="7.546678"
                                 z3="14.234781"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.7152"
                                 y3="8.657945"
                                 z3="12.497281"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.417992"
                                 y3="9.281351"
                                 z3="12.208043"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.965058"
                                 y3="3.853982"
                                 z3="12.35588"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.308672"
                                 y3="0.942952"
                                 z3="11.738966"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.617035"
                                 y3="0.54847"
                                 z3="12.578806"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0829,2.3088,12.0533;4.6075,5.2585,11.3412;3.3057,8.0758,12.6487;4.7616,4.8022,9.742;6.1057,5.6763,11.9468;2.1814,1.9492,13.4033;2.1109,2.3994,10.7116;3.4547,6.617,11.4347;3.5867,7.5467,14.2348;1.7152,8.6579,12.4973;4.418,9.2814,12.208;3.9651,3.854,12.3559;4.3087,.943,11.739;4.617,.5485,12.5788;/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">-4.49354893</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00412001</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">0.00115077</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">0.00412001</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115077</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06585256</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">0.02363278</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="V"
                                 id="a1"
                                 x3="3.081866"
                                 y3="2.324986"
                                 z3="12.068032"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.619051"
                                 y3="5.249876"
                                 z3="11.361793"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.29908"
                                 y3="8.068972"
                                 z3="12.63244"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.786748"
                                 y3="4.767811"
                                 z3="9.772053"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.111557"
                                 y3="5.681541"
                                 z3="11.971229"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.209678"
                                 y3="1.932738"
                                 z3="13.428064"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.079513"
                                 y3="2.456001"
                                 z3="10.752531"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.461771"
                                 y3="6.606165"
                                 z3="11.425001"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.571569"
                                 y3="7.546261"
                                 z3="14.221842"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.706796"
                                 y3="8.642629"
                                 z3="12.46918"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.408229"
                                 y3="9.277899"
                                 z3="12.193653"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.97591"
                                 y3="3.858209"
                                 z3="12.395333"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.293484"
                                 y3="0.96296"
                                 z3="11.691145"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.615809"
                                 y3="0.542472"
                                 z3="12.512953"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0819,2.325,12.068;4.6191,5.2499,11.3618;3.2991,8.069,12.6324;4.7867,4.7678,9.7721;6.1116,5.6815,11.9712;2.2097,1.9327,13.4281;2.0795,2.456,10.7525;3.4618,6.6062,11.425;3.5716,7.5463,14.2218;1.7068,8.6426,12.4692;4.4082,9.2779,12.1937;3.9759,3.8582,12.3953;4.2935,.963,11.6911;4.6158,.5425,12.513;/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">-4.49354402</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00420812</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">0.00113016</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">0.00420812</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113016</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08001163</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">0.02834634</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="V"
                                 id="a1"
                                 x3="3.088695"
                                 y3="2.335981"
                                 z3="12.081553"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.625644"
                                 y3="5.238715"
                                 z3="11.393743"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.292174"
                                 y3="8.071375"
                                 z3="12.613069"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.797101"
                                 y3="4.729078"
                                 z3="9.81563"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.113661"
                                 y3="5.688064"
                                 z3="11.995026"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.243832"
                                 y3="1.901251"
                                 z3="13.444401"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.058028"
                                 y3="2.524486"
                                 z3="10.797299"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.463521"
                                 y3="6.595043"
                                 z3="11.432689"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.551641"
                                 y3="7.56813"
                                 z3="14.210617"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.700475"
                                 y3="8.639164"
                                 z3="12.428994"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.402261"
                                 y3="9.275334"
                                 z3="12.165445"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.997204"
                                 y3="3.853219"
                                 z3="12.45145"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.279047"
                                 y3="0.977057"
                                 z3="11.632394"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.607779"
                                 y3="0.521623"
                                 z3="12.432941"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0887,2.336,12.0816;4.6256,5.2387,11.3937;3.2922,8.0714,12.6131;4.7971,4.7291,9.8156;6.1137,5.6881,11.995;2.2438,1.9013,13.4444;2.058,2.5245,10.7973;3.4635,6.595,11.4327;3.5516,7.5681,14.2106;1.7005,8.6392,12.429;4.4023,9.2753,12.1654;3.9972,3.8532,12.4514;4.279,.9771,11.6324;4.6078,.5216,12.4329;/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">-4.49351444</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181238</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">0.00083848</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">0.00181238</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083848</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06516562</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">0.02364933</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="V"
                                 id="a1"
                                 x3="3.084607"
                                 y3="2.347359"
                                 z3="12.098062"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.643117"
                                 y3="5.232992"
                                 z3="11.409218"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.2839"
                                 y3="8.064731"
                                 z3="12.597473"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.832746"
                                 y3="4.706541"
                                 z3="9.837813"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.123692"
                                 y3="5.694221"
                                 z3="12.021556"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.27822"
                                 y3="1.886088"
                                 z3="13.476057"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.0160"
                                 y3="2.566531"
                                 z3="10.849041"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.477246"
                                 y3="6.587798"
                                 z3="11.421269"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.530537"
                                 y3="7.564893"
                                 z3="14.198841"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.690739"
                                 y3="8.624014"
                                 z3="12.395441"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.39238"
                                 y3="9.275242"
                                 z3="12.161655"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.008565"
                                 y3="3.855587"
                                 z3="12.474717"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.25581"
                                 y3="0.993274"
                                 z3="11.586331"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.603503"
                                 y3="0.519248"
                                 z3="12.367776"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0846,2.3474,12.0981;4.6431,5.233,11.4092;3.2839,8.0647,12.5975;4.8327,4.7065,9.8378;6.1237,5.6942,12.0216;2.2782,1.8861,13.4761;2.016,2.5665,10.849;3.4772,6.5878,11.4213;3.5305,7.5649,14.1988;1.6907,8.624,12.3954;4.3924,9.2752,12.1617;4.0086,3.8556,12.4747;4.2558,.9933,11.5863;4.6035,.5192,12.3678;/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">-4.49352194</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116319</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">0.00044964</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">0.00116319</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044964</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07402988</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">0.02699459</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="V"
                                 id="a1"
                                 x3="3.081925"
                                 y3="2.362232"
                                 z3="12.117224"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.666736"
                                 y3="5.225221"
                                 z3="11.428057"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.272373"
                                 y3="8.055696"
                                 z3="12.580852"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.869953"
                                 y3="4.681611"
                                 z3="9.863045"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.140427"
                                 y3="5.701643"
                                 z3="12.047118"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.314662"
                                 y3="1.870911"
                                 z3="13.507469"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.977243"
                                 y3="2.622127"
                                 z3="10.906657"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.49307"
                                 y3="6.574045"
                                 z3="11.416657"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.507619"
                                 y3="7.568807"
                                 z3="14.188709"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.676278"
                                 y3="8.600161"
                                 z3="12.357565"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.375843"
                                 y3="9.273792"
                                 z3="12.15118"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.029428"
                                 y3="3.855703"
                                 z3="12.501848"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.22599"
                                 y3="1.012503"
                                 z3="11.535123"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.589514"
                                 y3="0.514067"
                                 z3="12.293746"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0819,2.3622,12.1172;4.6667,5.2252,11.4281;3.2724,8.0557,12.5809;4.87,4.6816,9.863;6.1404,5.7016,12.0471;2.3147,1.8709,13.5075;1.9772,2.6221,10.9067;3.4931,6.574,11.4167;3.5076,7.5688,14.1887;1.6763,8.6002,12.3576;4.3758,9.2738,12.1512;4.0294,3.8557,12.5018;4.226,1.0125,11.5351;4.5895,.5141,12.2937;/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">-4.49356986</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00098104</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">0.00040090</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">0.00098104</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040090</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07883429</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">0.02826454</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="V"
                                 id="a1"
                                 x3="3.081969"
                                 y3="2.377357"
                                 z3="12.13713"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.689844"
                                 y3="5.216397"
                                 z3="11.449361"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.260659"
                                 y3="8.047594"
                                 z3="12.563752"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.904933"
                                 y3="4.65471"
                                 z3="9.891766"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.157519"
                                 y3="5.707526"
                                 z3="12.072002"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.351955"
                                 y3="1.852927"
                                 z3="13.535221"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.943755"
                                 y3="2.682104"
                                 z3="10.968215"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.509121"
                                 y3="6.559047"
                                 z3="11.415091"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.483611"
                                 y3="7.576675"
                                 z3="14.178507"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.66173"
                                 y3="8.574663"
                                 z3="12.317889"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.357525"
                                 y3="9.272845"
                                 z3="12.136532"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.053151"
                                 y3="3.854387"
                                 z3="12.533031"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.194228"
                                 y3="1.034125"
                                 z3="11.481841"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.571064"
                                 y3="0.508162"
                                 z3="12.214912"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.082,2.3774,12.1371;4.6898,5.2164,11.4494;3.2607,8.0476,12.5638;4.9049,4.6547,9.8918;6.1575,5.7075,12.072;2.352,1.8529,13.5352;1.9438,2.6821,10.9682;3.5091,6.559,11.4151;3.4836,7.5767,14.1785;1.6617,8.5747,12.3179;4.3575,9.2728,12.1365;4.0532,3.8544,12.533;4.1942,1.0341,11.4818;4.5711,.5082,12.2149;/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">-4.49362649</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00137668</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">0.00058846</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">0.00137668</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058846</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08340669</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">0.02965259</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="V"
                                 id="a1"
                                 x3="3.085427"
                                 y3="2.389602"
                                 z3="12.156241"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.71335"
                                 y3="5.206756"
                                 z3="11.474836"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.248149"
                                 y3="8.043452"
                                 z3="12.546049"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.938771"
                                 y3="4.630373"
                                 z3="9.923838"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.175497"
                                 y3="5.711785"
                                 z3="12.099672"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.390037"
                                 y3="1.830504"
                                 z3="13.55812"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.917261"
                                 y3="2.744015"
                                 z3="11.031565"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.525791"
                                 y3="6.542665"
                                 z3="11.421236"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.463489"
                                 y3="7.598645"
                                 z3="14.169325"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.644812"
                                 y3="8.546753"
                                 z3="12.279182"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.333827"
                                 y3="9.276388"
                                 z3="12.111867"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.081392"
                                 y3="3.848171"
                                 z3="12.565366"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.160366"
                                 y3="1.054241"
                                 z3="11.426448"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.542893"
                                 y3="0.495169"
                                 z3="12.131505"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0854,2.3896,12.1562;4.7134,5.2068,11.4748;3.2481,8.0435,12.546;4.9388,4.6304,9.9238;6.1755,5.7118,12.0997;2.39,1.8305,13.5581;1.9173,2.744,11.0316;3.5258,6.5427,11.4212;3.4635,7.5986,14.1693;1.6448,8.5468,12.2792;4.3338,9.2764,12.1119;4.0814,3.8482,12.5654;4.1604,1.0542,11.4264;4.5429,.4952,12.1315;/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">-4.49365654</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149898</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">0.00069741</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">0.00149898</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069741</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08007308</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">0.02797351</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="V"
                                 id="a1"
                                 x3="3.087942"
                                 y3="2.401614"
                                 z3="12.173748"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.732324"
                                 y3="5.197122"
                                 z3="11.49976"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.238279"
                                 y3="8.038052"
                                 z3="12.527959"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.97089"
                                 y3="4.604186"
                                 z3="9.956956"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.187991"
                                 y3="5.715745"
                                 z3="12.12867"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.427259"
                                 y3="1.805502"
                                 z3="13.576916"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.891407"
                                 y3="2.799571"
                                 z3="11.094292"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.54033"
                                 y3="6.527829"
                                 z3="11.422592"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.447145"
                                 y3="7.614488"
                                 z3="14.157723"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.631549"
                                 y3="8.521146"
                                 z3="12.244329"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.314059"
                                 y3="9.277604"
                                 z3="12.087686"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.102887"
                                 y3="3.843803"
                                 z3="12.598715"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.130189"
                                 y3="1.080331"
                                 z3="11.374471"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.518811"
                                 y3="0.491524"
                                 z3="12.051432"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0879,2.4016,12.1737;4.7323,5.1971,11.4998;3.2383,8.0381,12.528;4.9709,4.6042,9.957;6.188,5.7157,12.1287;2.4273,1.8055,13.5769;1.8914,2.7996,11.0943;3.5403,6.5278,11.4226;3.4471,7.6145,14.1577;1.6315,8.5211,12.2443;4.3141,9.2776,12.0877;4.1029,3.8438,12.5987;4.1302,1.0803,11.3745;4.5188,.4915,12.0514;/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">-4.49362295</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00172531</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">0.00074211</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">0.00172531</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074211</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03246661</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">0.01527596</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="V"
                                 id="a1"
                                 x3="3.083988"
                                 y3="2.394445"
                                 z3="12.160551"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.712774"
                                 y3="5.200087"
                                 z3="11.495857"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.249118"
                                 y3="8.043565"
                                 z3="12.531757"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.957996"
                                 y3="4.606795"
                                 z3="9.955324"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.166703"
                                 y3="5.712426"
                                 z3="12.132885"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.413285"
                                 y3="1.80372"
                                 z3="13.561716"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.895978"
                                 y3="2.767104"
                                 z3="11.06368"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.531156"
                                 y3="6.538519"
                                 z3="11.411474"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.477875"
                                 y3="7.608517"
                                 z3="14.155131"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.640986"
                                 y3="8.534868"
                                 z3="12.273968"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.322353"
                                 y3="9.281474"
                                 z3="12.082406"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.074722"
                                 y3="3.848723"
                                 z3="12.593589"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.155265"
                                 y3="1.07849"
                                 z3="11.394127"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.538862"
                                 y3="0.499786"
                                 z3="12.082786"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.084,2.3944,12.1606;4.7128,5.2001,11.4959;3.2491,8.0436,12.5318;4.958,4.6068,9.9553;6.1667,5.7124,12.1329;2.4133,1.8037,13.5617;1.896,2.7671,11.0637;3.5312,6.5385,11.4115;3.4779,7.6085,14.1551;1.641,8.5349,12.274;4.3224,9.2815,12.0824;4.0747,3.8487,12.5936;4.1553,1.0785,11.3941;4.5389,.4998,12.0828;/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">-4.49359415</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00167585</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">0.00045436</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">0.00167585</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045436</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02107341</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">0.00853170</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="V"
                                 id="a1"
                                 x3="3.087774"
                                 y3="2.390448"
                                 z3="12.155836"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.712191"
                                 y3="5.203567"
                                 z3="11.489566"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.24825"
                                 y3="8.046746"
                                 z3="12.538768"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.946668"
                                 y3="4.619822"
                                 z3="9.943838"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.169805"
                                 y3="5.71251"
                                 z3="12.121095"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.405422"
                                 y3="1.813633"
                                 z3="13.557041"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.909651"
                                 y3="2.757553"
                                 z3="11.046837"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.528371"
                                 y3="6.539842"
                                 z3="11.421287"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.475021"
                                 y3="7.614747"
                                 z3="14.163208"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.641637"
                                 y3="8.541192"
                                 z3="12.279041"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.324227"
                                 y3="9.280833"
                                 z3="12.086184"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.079677"
                                 y3="3.845367"
                                 z3="12.58047"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.160601"
                                 y3="1.065364"
                                 z3="11.408219"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.531766"
                                 y3="0.486897"
                                 z3="12.10386"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0878,2.3904,12.1558;4.7122,5.2036,11.4896;3.2483,8.0467,12.5388;4.9467,4.6198,9.9438;6.1698,5.7125,12.1211;2.4054,1.8136,13.557;1.9097,2.7576,11.0468;3.5284,6.5398,11.4213;3.475,7.6147,14.1632;1.6416,8.5412,12.279;4.3242,9.2808,12.0862;4.0797,3.8454,12.5805;4.1606,1.0654,11.4082;4.5318,.4869,12.1039;/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">-4.49363439</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00139291</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">0.00030857</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">0.00139291</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030857</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06574880</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">0.02392072</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="V"
                                 id="a1"
                                 x3="3.09436"
                                 y3="2.395747"
                                 z3="12.16709"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.727402"
                                 y3="5.195764"
                                 z3="11.514979"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.239554"
                                 y3="8.0496"
                                 z3="12.525515"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.968379"
                                 y3="4.604424"
                                 z3="9.973314"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.180885"
                                 y3="5.714468"
                                 z3="12.147489"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.432094"
                                 y3="1.788509"
                                 z3="13.564234"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.900068"
                                 y3="2.803086"
                                 z3="11.090035"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.538203"
                                 y3="6.52567"
                                 z3="11.43685"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.471124"
                                 y3="7.652228"
                                 z3="14.157909"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.627197"
                                 y3="8.519144"
                                 z3="12.257009"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.300742"
                                 y3="9.286828"
                                 z3="12.048369"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.102403"
                                 y3="3.835309"
                                 z3="12.607549"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.141193"
                                 y3="1.081434"
                                 z3="11.366798"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.497459"
                                 y3="0.466307"
                                 z3="12.038111"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10V3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.8185</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0944,2.3957,12.1671;4.7274,5.1958,11.515;3.2396,8.0496,12.5255;4.9684,4.6044,9.9733;6.1809,5.7145,12.1475;2.4321,1.7885,13.5642;1.9001,2.8031,11.09;3.5382,6.5257,11.4368;3.4711,7.6522,14.1579;1.6272,8.5191,12.257;4.3007,9.2868,12.0484;4.1024,3.8353,12.6075;4.1412,1.0814,11.3668;4.4975,.4663,12.0381;/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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.49365591</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047933</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">0.00018800</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">0.00047933</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018800</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00828907</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">0.00239454</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">-4</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">V V V O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="14">50.94396300 50.94396300 50.94396300 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">2115.9119 7779.8951 8658.5738</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">43.127</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">33.321</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">46.378</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">122.826</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">32.886</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">34.664</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">43.142</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">49.104</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">945.09</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">270.96</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1276.04</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.115071</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="36">-36.148 -18.687 8.945 32.960 46.621 53.569 134.939 182.398 186.193 197.960 201.179 215.894 236.844 277.132 281.711 306.379 321.228 324.032 329.918 332.940 341.831 347.574 484.427 529.907 617.371 694.386 707.027 760.123 837.305 843.666 852.927 893.910 899.208 915.302 921.582 3669.916</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="14">V V V O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1512">-0.036 -0.004 -0.063 0.031 -0.026 0.100 0.008 0.020 -0.021 0.107 0.008 0.098 -0.003 -0.022 0.170 -0.148 -0.021 -0.123 0.050 0.077 -0.127 0.004 -0.052 0.081 0.482 0.276 -0.027 -0.138 -0.286 0.323 -0.319 0.136 -0.452 -0.004 -0.059 0.042 -0.036 -0.021 -0.036 -0.099 -0.053 -0.031 0.058 -0.152 -0.051 -0.119 -0.023 0.102 0.036 0.150 -0.015 -0.141 0.092 0.053 -0.126 0.003 0.093 0.154 -0.315 -0.077 -0.014 -0.132 0.036 -0.193 -0.083 0.248 -0.051 0.401 0.059 0.114 0.358 -0.119 0.235 -0.101 -0.219 -0.017 -0.124 0.034 0.107 -0.016 -0.207 0.162 -0.061 -0.277 0.011 -0.056 -0.015 -0.110 0.035 -0.042 0.063 0.046 0.031 -0.125 -0.012 -0.025 -0.084 -0.043 -0.037 -0.167 0.050 -0.053 0.151 -0.337 -0.276 -0.026 0.112 -0.089 0.155 -0.071 -0.011 0.055 0.094 0.163 0.057 0.058 0.049 -0.221 0.107 -0.019 0.305 -0.044 0.348 0.266 0.097 0.498 -0.030 0.020 0.008 -0.030 -0.008 0.049 0.041 0.021 -0.057 -0.005 -0.208 0.131 -0.004 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-0.005 0.014 0.016 0.033 -0.016 -0.007 0.025 0.021 -0.024 -0.267 0.390 0.059 0.009 -0.013 0.089 -0.078 0.015 -0.020 0.058 0.071 -0.027 0.314 0.508 -0.070 0.120 -0.145 -0.056 0.323 -0.302 -0.307 -0.001 -0.013 -0.008 0.004 -0.005 0.001 0.001 -0.003 -0.002 0.000 -0.001 -0.003 -0.000 0.001 0.001 -0.016 0.005 0.023 0.031 -0.013 0.027 -0.015 0.022 0.004 0.000 -0.001 0.004 -0.004 0.001 -0.001 0.003 0.004 -0.001 0.007 0.015 0.005 0.012 0.006 -0.074 -0.502 0.514 0.689 0.090 0.091 0.022 0.190 -0.066 -0.072 0.017 -0.089 -0.060 -0.050 0.018 0.084 -0.093 0.006 -0.009 -0.004 0.009 -0.019 -0.032 -0.015 -0.001 -0.387 0.554 0.109 0.013 -0.016 0.135 -0.103 0.025 -0.022 0.080 0.104 -0.033 -0.334 -0.506 0.082 -0.037 0.029 0.031 0.024 -0.058 -0.091 -0.001 0.001 0.000 0.007 -0.006 0.015 -0.366 -0.013 -0.054 0.006 -0.018 -0.046 -0.003 0.004 -0.000 0.000 0.000 -0.000 0.003 -0.001 0.002 0.003 0.053 0.021 0.074 -0.013 0.105 0.796 -0.223 0.122 0.268 0.254 -0.076 -0.002 -0.002 -0.002 0.000 -0.000 -0.000 0.002 -0.002 -0.002 -0.001 0.002 0.001 0.010 -0.012 0.016 0.047 0.237 -0.274 0.007 -0.019 -0.055 0.003 0.005 0.005 0.001 0.001 -0.003 0.003 -0.001 0.002 -0.050 0.060 0.041 0.056 -0.138 0.526 0.218 -0.106 0.082 -0.413 -0.520 0.222 -0.005 -0.004 -0.000 0.000 -0.001 -0.000 0.002 -0.002 -0.002 -0.003 0.009 0.005 0.016 -0.053 0.018 0.028 0.066 0.148 0.014 -0.034 -0.096 0.089 0.041 0.038 0.011 0.008 -0.021 0.015 -0.006 0.013 -0.172 0.261 0.047 -0.101 0.154 -0.675 0.340 -0.105 0.038 -0.304 -0.349 0.113 -0.026 -0.035 0.000 0.001 -0.003 -0.001 0.006 -0.006 -0.007 -0.009 -0.024 0.056 -0.163 -0.145 -0.287 -0.012 0.007 -0.014 -0.066 0.222 0.585 0.554 0.212 0.267 0.064 0.060 -0.139 -0.036 0.011 -0.035 0.017 0.022 0.046 0.009 -0.010 0.025 0.031 -0.010 0.006 -0.001 -0.007 0.004 0.017 0.012 0.028 0.000 -0.001 -0.011 -0.042 0.063 0.073 0.078 -0.014 -0.060 0.172 -0.030 -0.106 -0.010 0.042 0.027 -0.113 0.220 0.571 -0.494 -0.165 -0.187 -0.146 -0.122 0.284 -0.168 0.055 -0.133 0.040 -0.086 -0.020 -0.012 0.015 -0.093 0.091 -0.030 0.012 -0.060 -0.076 0.024 0.100 0.193 -0.020 -0.004 0.002 0.005 -0.014 -0.008 0.006 0.039 0.120 -0.269 -0.080 -0.032 -0.011 0.002 -0.012 -0.010 0.027 -0.023 -0.075 0.240 0.086 0.100 -0.289 -0.272 0.624 0.149 -0.070 0.176 -0.023 0.051 0.017 0.003 -0.004 0.023 -0.018 0.006 -0.002 0.013 0.017 -0.005 0.008 -0.006 0.035 0.005 -0.010 0.049 0.149 -0.303 -0.308 0.227 -0.040 0.107 -0.065 -0.016 0.054 0.004 -0.014 -0.007 0.039 -0.074 -0.204 0.176 0.061 0.066 -0.136 -0.089 0.200 -0.580 0.189 -0.506 -0.030 0.054 0.008 0.002 -0.001 0.018 -0.022 0.007 -0.003 0.013 0.018 -0.005 0.021 0.057 -0.033 0.000 -0.014 -0.046 -0.135 0.216 0.262 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.023 0.040 -0.042 0.369 -0.637 0.674</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="36"
                            units="nonsi:cm-1">-36.147586 -18.686897 8.944948 32.960403 46.620875 53.569437 134.938887 182.397668 186.193282 197.959919 201.178549 215.894066 236.843679 277.131873 281.711117 306.379400 321.228134 324.032163 329.918277 332.939597 341.830748 347.574087 484.426590 529.907372 617.371342 694.386471 707.027355 760.122622 837.304664 843.666313 852.927158 893.909899 899.207759 915.302396 921.582421 3669.915837</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="36"
                            units="nonsi2:1e-40.esu2.cm2">66.918336 0.000000 0.000000 686.135661 136.946457 168.376072 81.620844 52.031619 58.849725 62.911687 95.378749 387.119576 295.771096 193.142941 1621.947404 292.856991 223.457862 1150.745145 123.985264 213.645467 177.478767 56.639558 737.818971 539.461838 4988.812780 10610.827186 298.930908 5173.511851 3124.284388 2902.306939 544.915415 2473.367647 1664.527797 2480.947063 1048.512578 167.271355</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="36"
                            units="nonsi2:km.mole-1">-0.606321 0.000000 0.000000 5.668662 1.600329 2.260870 2.760681 2.378837 2.746544 3.121668 4.809627 20.949030 17.558831 13.416628 114.529885 22.490195 17.992325 93.464211 10.253084 17.829419 15.206722 4.934525 89.589242 71.653723 772.007896 1846.836982 52.976725 985.705492 655.710501 613.750867 116.498171 554.192307 375.170920 569.193808 242.206557 153.870636</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="2"
                               units="nonsi:cm-1">-36.148 -18.687</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">-23.311 24.824</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">-0.013 -0.009</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">-0.021 -0.049</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">0.009 0.016</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">0.648 2.718</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">-0.00036815 0.00055994</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">17.901560 24.010975</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">2115.9119 7779.8951 8658.5738</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">43.127</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">33.321</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">52.583</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">129.032</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">33.480</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">35.257</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">45.127</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">51.089</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="3.09436"
                        y3="2.395747"
                        z3="12.16709"/>
                  <atom elementType="V"
                        id="a2"
                        x3="4.727402"
                        y3="5.195764"
                        z3="11.514979"/>
                  <atom elementType="V"
                        id="a3"
                        x3="3.239554"
                        y3="8.0496"
                        z3="12.525515"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.968379"
                        y3="4.604424"
                        z3="9.973314"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.180885"
                        y3="5.714468"
                        z3="12.147489"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.432094"
                        y3="1.788509"
                        z3="13.564234"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.900068"
                        y3="2.803086"
                        z3="11.090035"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.538203"
                        y3="6.52567"
                        z3="11.43685"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.471124"
                        y3="7.652228"
                        z3="14.157909"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.627197"
                        y3="8.519144"
                        z3="12.257009"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.300742"
                        y3="9.286828"
                        z3="12.048369"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.102403"
                        y3="3.835309"
                        z3="12.607549"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.141193"
                        y3="1.081434"
                        z3="11.366798"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.497459"
                        y3="0.466307"
                        z3="12.038111"/>
               </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 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="HO10V3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.8185</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.9O.3V/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10V3/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:14nVVVO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0944,2.3957,12.1671;4.7274,5.1958,11.515;3.2396,8.0496,12.5255;4.9684,4.6044,9.9733;6.1809,5.7145,12.1475;2.4321,1.7885,13.5642;1.9001,2.8031,11.09;3.5382,6.5257,11.4368;3.4711,7.6522,14.1579;1.6272,8.5191,12.257;4.3007,9.2868,12.0484;4.1024,3.8353,12.6075;4.1412,1.0814,11.3668;4.4975,.4663,12.0381;/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">43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</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">-6.183 -6.106 -5.907 -5.771 -5.741 -5.599 -5.285 -5.053 -5.023 -4.529 -2.045 -1.706 -1.446 -1.280 -0.957 -0.767 -0.528 -0.443 -0.294 -0.098</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">0.00000000020135</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00007642457588</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00005032958539</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">V V V O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">1.7182 1.7090 1.5707 -0.8779 -0.8807 -0.8590 -0.8495 -1.0286 -0.9680 -0.9821 -0.9777 -1.0237 -0.8390 0.2885</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="14">2.0004 1.9944 2.0204 1.9591 1.9595 1.9618 1.9632 1.9470 1.9466 1.9459 1.9460 1.9494 1.8880 0.6059</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="14">6.2100 6.2238 6.3049 4.8964 4.8989 4.8739 4.8632 5.0594 5.0020 5.0170 5.0125 5.0514 4.9229 0.1056</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="14">3.0713 3.0728 3.1039 0.0223 0.0223 0.0233 0.0232 0.0222 0.0195 0.0192 0.0193 0.0229 0.0282 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="14">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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">V V V O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="14">1.998252 1.989954 1.954167 -0.999315 -1.001296 -0.971323 -0.970718 -1.075004 -1.090945 -1.099470 -1.096465 -1.056617 -0.652869 0.071649</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="14">1.605844 1.618035 1.605692 -0.900847 -0.899724 -0.877367 -0.855628 -0.894096 -0.999423 -1.022809 -1.010415 -0.878523 -0.862664 0.371925</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="14">4.944314 1.692912 1.779593 -0.961863 -0.922752 -1.743641 -1.772872 -0.917759 -1.043089 -1.076876 -1.052486 -1.711354 -1.484762 0.270634</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-67.83467388 -114.24918497 -233.01117732</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">268.23241415</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1153.34428439 -460.20685771 -907.35333665 566.48785809 -1564.67017831 -1719.83214248</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-65.6405</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">109.7039</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-26.6312</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-111.7181</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-27.9926</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-122.2786</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 09:00:41  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 09:00:41  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 09:00:41  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 09:00:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Vanadium (TZP, 2p frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 09:00:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 09:00:43  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">Sep08-2020 09:00:44  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
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                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.45259327</scalar>
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                          dictRef="cc:potentialEnergy"
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                          dictRef="cc:potentialEnergy"
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                          dictRef="cc:potentialEnergy"
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                          dictRef="cc:potentialEnergy"
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                          dictRef="cc:potentialEnergy"
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                          dictRef="cc:potentialEnergy"
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                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.49359415</scalar>
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                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.49365591</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
