<?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">Apr01-2021 17:04:52</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="O"
                        id="a1"
                        x3="5.1796"
                        y3="7.3493"
                        z3="10.9209"/>
                  <atom elementType="O" id="a2" x3="3.8828" y3="4.8653" z3="6.0206"/>
                  <atom elementType="Ta"
                        id="a3"
                        x3="4.6655"
                        y3="6.8349"
                        z3="6.0886"/>
                  <atom elementType="O" id="a4" x3="8.5147" y3="4.7050" z3="8.1348"/>
                  <atom elementType="O" id="a5" x3="6.4122" y3="5.8866" z3="6.4398"/>
                  <atom elementType="O" id="a6" x3="5.3514" y3="8.4036" z3="7.0906"/>
                  <atom elementType="O" id="a7" x3="4.7510" y3="7.3165" z3="4.3780"/>
                  <atom elementType="Ta"
                        id="a8"
                        x3="3.6925"
                        y3="4.0959"
                        z3="7.7207"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="5.8711"
                        y3="2.5805"
                        z3="9.9092"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.5131"
                        y3="1.9011"
                        z3="9.8134"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.6808"
                        y3="3.7212"
                        z3="9.9079"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.9326"
                        y3="5.0265"
                        z3="8.2176"/>
                  <atom elementType="O"
                        id="a13"
                        x3="5.3800"
                        y3="2.3958"
                        z3="11.7860"/>
                  <atom elementType="Ta"
                        id="a14"
                        x3="5.4594"
                        y3="8.3499"
                        z3="9.0662"/>
                  <atom elementType="Ta"
                        id="a15"
                        x3="2.3017"
                        y3="7.1364"
                        z3="8.5358"/>
                  <atom elementType="O"
                        id="a16"
                        x3="7.0744"
                        y3="7.1502"
                        z3="8.9279"/>
                  <atom elementType="O"
                        id="a17"
                        x3="6.1158"
                        y3="9.9347"
                        z3="9.5389"/>
                  <atom elementType="Ta"
                        id="a18"
                        x3="4.4799"
                        y3="5.6216"
                        z3="10.7260"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.5236"
                        y3="6.1636"
                        z3="10.4630"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.7164"
                        y3="1.1375"
                        z3="9.2905"/>
                  <atom elementType="Ta"
                        id="a21"
                        x3="1.3196"
                        y3="4.3863"
                        z3="10.1904"/>
                  <atom elementType="Ta"
                        id="a22"
                        x3="2.7120"
                        y3="1.3679"
                        z3="9.3804"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.9926"
                        y3="2.3683"
                        z3="7.5257"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-0.3415"
                        y3="5.0131"
                        z3="10.3131"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.0981"
                        y3="2.5679"
                        z3="9.5191"/>
                  <atom elementType="O"
                        id="a26"
                        x3="2.8216"
                        y3="1.3138"
                        z3="11.3559"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.0551"
                        y3="-0.2168"
                        z3="8.9078"/>
                  <atom elementType="Ta"
                        id="a28"
                        x3="6.8537"
                        y3="5.3319"
                        z3="8.2576"/>
                  <atom elementType="O"
                        id="a29"
                        x3="0.6595"
                        y3="7.8156"
                        z3="8.6319"/>
                  <atom elementType="O"
                        id="a30"
                        x3="4.4908"
                        y3="5.9974"
                        z3="8.5385"/>
                  <atom elementType="O"
                        id="a31"
                        x3="5.6488"
                        y3="3.5542"
                        z3="7.9838"/>
                  <atom elementType="O"
                        id="a32"
                        x3="3.4555"
                        y3="8.5801"
                        z3="9.1558"/>
                  <atom elementType="Ta"
                        id="a33"
                        x3="3.5086"
                        y3="2.8819"
                        z3="12.3580"/>
                  <atom elementType="O"
                        id="a34"
                        x3="4.2902"
                        y3="4.8521"
                        z3="12.4261"/>
                  <atom elementType="O"
                        id="a35"
                        x3="1.7611"
                        y3="3.8303"
                        z3="12.0075"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.4239"
                        y3="2.3999"
                        z3="14.0685"/>
                  <atom elementType="O"
                        id="a37"
                        x3="6.2397"
                        y3="4.6911"
                        z3="10.2288"/>
                  <atom elementType="O"
                        id="a38"
                        x3="2.7933"
                        y3="7.3219"
                        z3="6.6596"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.7658"
                        y3="4.5474"
                        z3="7.4026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="HO28Ta10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2257.4622000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-31(3)13-33(5,11-29)25-34(6)12-30(2)10-32(4,14-34)18-36(8,16-30)26-35(7,15-29,17-31)28(36)38(21-31,22-32,39-28,27(33)34)23-37(25,26,19-29,20-30)24-38">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;1;2;4;5;6;7;10;11;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;21;22;28;33/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39nOOTaO1OOO1TaTaO1OO4OTaTaOO1TaO3OTaTaOO1OOO1TaO1OO3OTaOOO1O3OH2/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s8s12;/rC:5.1796,7.3493,10.9209;3.8828,4.8653,6.0206;4.6655,6.8349,6.0886;8.5147,4.705,8.1348;6.4122,5.8866,6.4398;5.3514,8.4036,7.0906;4.751,7.3165,4.378;3.6925,4.0959,7.7207;5.8711,2.5805,9.9092;7.5131,1.9011,9.8134;3.6808,3.7212,9.9079;1.9326,5.0265,8.2176;5.38,2.3958,11.786;5.4594,8.3499,9.0662;2.3017,7.1364,8.5358;7.0744,7.1502,8.9279;6.1158,9.9347,9.5389;4.4799,5.6216,10.726;2.5236,6.1636,10.463;4.7164,1.1375,9.2905;1.3196,4.3863,10.1904;2.712,1.3679,9.3804;2.9926,2.3683,7.5257;-.3415,5.0131,10.3131;1.0981,2.5679,9.5191;2.8216,1.3138,11.3559;2.0551,-.2168,8.9078;6.8537,5.3319,8.2576;.6595,7.8156,8.6319;4.4908,5.9974,8.5385;5.6488,3.5542,7.9838;3.4555,8.5801,9.1558;3.5086,2.8819,12.358;4.2902,4.8521,12.4261;1.7611,3.8303,12.0075;3.4239,2.3999,14.0685;6.2397,4.6911,10.2288;2.7933,7.3219,6.6596;1.7658,4.5474,7.4026;/R:/0/N:17,36,7,27,4,10,29,24,6,26,16,13,5,20,32,35,38,25,1,34,2,23,11,30,37,19,31,12,14,33,3,22,28,9,15,21,18,8,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(29,30)(31,32)(33,34)(35,36)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,25.3,26.3,27.3,28.4,37.6,38.7,39.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2679" startLine="2677">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2683" startLine="2681">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2692" startLine="2685">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr01-2021 17:04:51</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="Ta" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Ta</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr01-2021 17:04:49</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">Tantalum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="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">Apr01-2021 17:04:47</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">-13.21959411</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19856888</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">0.02963204</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">0.19856888</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02963204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04734576</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">0.00825562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.175302"
                                 y3="7.342526"
                                 z3="10.915033"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.883945"
                                 y3="4.860659"
                                 z3="6.038812"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="4.669793"
                                 y3="6.833393"
                                 z3="6.093475"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.510527"
                                 y3="4.7086"
                                 z3="8.13719"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.406576"
                                 y3="5.884092"
                                 z3="6.448272"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.349785"
                                 y3="8.393934"
                                 z3="7.09689"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.753104"
                                 y3="7.311876"
                                 z3="4.38843"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="3.704832"
                                 y3="4.092845"
                                 z3="7.722648"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="5.872432"
                                 y3="2.581596"
                                 z3="9.910467"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.508441"
                                 y3="1.904225"
                                 z3="9.81591"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.681477"
                                 y3="3.726938"
                                 z3="9.904803"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.918679"
                                 y3="5.027102"
                                 z3="8.212397"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.376601"
                                 y3="2.401218"
                                 z3="11.778647"/>
                           <atom elementType="Ta"
                                 id="a14"
                                 x3="5.462027"
                                 y3="8.346961"
                                 z3="9.067965"/>
                           <atom elementType="Ta"
                                 id="a15"
                                 x3="2.30828"
                                 y3="7.147495"
                                 z3="8.538134"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.067374"
                                 y3="7.144657"
                                 z3="8.927515"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="6.116722"
                                 y3="9.927671"
                                 z3="9.537002"/>
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                                 id="a18"
                                 x3="4.480887"
                                 y3="5.621139"
                                 z3="10.725895"/>
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                                 id="a19"
                                 x3="2.520982"
                                 y3="6.152018"
                                 z3="10.442688"/>
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                                 id="a20"
                                 x3="4.71481"
                                 y3="1.148675"
                                 z3="9.290597"/>
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                                 id="a21"
                                 x3="1.31995"
                                 y3="4.380464"
                                 z3="10.203382"/>
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                                 id="a22"
                                 x3="2.717169"
                                 y3="1.370809"
                                 z3="9.382176"/>
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                                 id="a23"
                                 x3="2.999758"
                                 y3="2.384459"
                                 z3="7.530718"/>
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                                 id="a24"
                                 x3="-0.33049"
                                 y3="5.002754"
                                 z3="10.320275"/>
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                                 y3="1.322972"
                                 z3="11.350335"/>
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                                 x3="2.061466"
                                 y3="-0.207634"
                                 z3="8.910929"/>
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                                 x3="6.855281"
                                 y3="5.332882"
                                 z3="8.259403"/>
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                                 id="a29"
                                 x3="0.67562"
                                 y3="7.818645"
                                 z3="8.629808"/>
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                                 id="a30"
                                 x3="4.487904"
                                 y3="5.992413"
                                 z3="8.54181"/>
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                                 id="a31"
                                 x3="5.643783"
                                 y3="3.558307"
                                 z3="7.986754"/>
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                                 id="a32"
                                 x3="3.456833"
                                 y3="8.572633"
                                 z3="9.151887"/>
                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.512229"
                                 y3="2.882538"
                                 z3="12.357287"/>
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                                 id="a34"
                                 x3="4.287919"
                                 y3="4.851447"
                                 z3="12.416094"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.764556"
                                 y3="3.829066"
                                 z3="12.00095"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.427883"
                                 y3="2.40116"
                                 z3="14.062478"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.232983"
                                 y3="4.691693"
                                 z3="10.225061"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.79761"
                                 y3="7.311895"
                                 z3="6.672649"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.71849"
                                 y3="4.546572"
                                 z3="7.373948"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;1;2;4;5;6;7;10;11;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;21;22;28;33/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39nOOTaO1OOO1TaTaO1OO4OTaTaOO1TaO3OTaTaOO1OOO1TaO1OO3OTaOOO1O3OH/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s12;/rC:5.1753,7.3425,10.915;3.8839,4.8607,6.0388;4.6698,6.8334,6.0935;8.5105,4.7086,8.1372;6.4066,5.8841,6.4483;5.3498,8.3939,7.0969;4.7531,7.3119,4.3884;3.7048,4.0928,7.7226;5.8724,2.5816,9.9105;7.5084,1.9042,9.8159;3.6815,3.7269,9.9048;1.9187,5.0271,8.2124;5.3766,2.4012,11.7786;5.462,8.347,9.068;2.3083,7.1475,8.5381;7.0674,7.1447,8.9275;6.1167,9.9277,9.537;4.4809,5.6211,10.7259;2.521,6.152,10.4427;4.7148,1.1487,9.2906;1.3199,4.3805,10.2034;2.7172,1.3708,9.3822;2.9998,2.3845,7.5307;-.3305,5.0028,10.3203;1.1095,2.5798,9.5189;2.8262,1.323,11.3503;2.0615,-.2076,8.9109;6.8553,5.3329,8.2594;.6756,7.8186,8.6298;4.4879,5.9924,8.5418;5.6438,3.5583,7.9868;3.4568,8.5726,9.1519;3.5122,2.8825,12.3573;4.2879,4.8514,12.4161;1.7646,3.8291,12.0009;3.4279,2.4012,14.0625;6.233,4.6917,10.2251;2.7976,7.3119,6.6726;1.7185,4.5466,7.3739;/R:/0/N:7,17,27,36,29,4,24,10,6,26,38,5,32,16,25,20,35,13,2,1,23,34,11,30,12,31,19,37,3,14,22,33,15,28,21,9,8,18/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,15)(12,16)(13,17)(14,18)(19,21)(20,22)(23,24)(29,31)(30,32)(33,35)(34,36)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,25.4,26.3,27.3,28.3,37.6,38.6</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">-13.23487475</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16921747</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">0.02290207</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">0.16921747</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02290207</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11609473</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">0.01682890</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">
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                                 y3="7.334723"
                                 z3="10.902674"/>
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                                 z3="6.06519"/>
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                                 x3="6.397507"
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                                 z3="6.463443"/>
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                                 z3="7.10929"/>
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                                 z3="4.399695"/>
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                                 id="a9"
                                 x3="5.876683"
                                 y3="2.583641"
                                 z3="9.914382"/>
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                                 x3="7.509682"
                                 y3="1.905417"
                                 z3="9.823438"/>
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                                 id="a11"
                                 x3="3.682841"
                                 y3="3.738368"
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                                 y3="2.411783"
                                 z3="11.766598"/>
                           <atom elementType="Ta"
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                                 y3="8.341358"
                                 z3="9.071655"/>
                           <atom elementType="Ta"
                                 id="a15"
                                 x3="2.324793"
                                 y3="7.173268"
                                 z3="8.541743"/>
                           <atom elementType="O"
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                                 x3="7.055413"
                                 y3="7.135452"
                                 z3="8.928158"/>
                           <atom elementType="O"
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                                 x3="6.124599"
                                 y3="9.920775"
                                 z3="9.533686"/>
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                                 x3="4.482738"
                                 y3="5.618997"
                                 z3="10.723722"/>
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                                 z3="10.393791"/>
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                                 z3="9.289906"/>
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                                 x3="1.321069"
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                                 z3="10.233348"/>
                           <atom elementType="Ta"
                                 id="a22"
                                 x3="2.729652"
                                 y3="1.374589"
                                 z3="9.387174"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.00874"
                                 y3="2.407744"
                                 z3="7.538541"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.328566"
                                 y3="4.984141"
                                 z3="10.338703"/>
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                                 id="a25"
                                 x3="1.132054"
                                 y3="2.597383"
                                 z3="9.514838"/>
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                                 id="a26"
                                 x3="2.836351"
                                 y3="1.33964"
                                 z3="11.341178"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.072731"
                                 y3="-0.20125"
                                 z3="8.918305"/>
                           <atom elementType="Ta"
                                 id="a28"
                                 x3="6.860413"
                                 y3="5.335569"
                                 z3="8.263669"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.690919"
                                 y3="7.836237"
                                 z3="8.622994"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.481465"
                                 y3="5.980396"
                                 z3="8.547207"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="5.637452"
                                 y3="3.565359"
                                 z3="7.992616"/>
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                                 id="a32"
                                 x3="3.462635"
                                 y3="8.565317"
                                 z3="9.145536"/>
                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.520897"
                                 y3="2.882501"
                                 z3="12.356674"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="4.280433"
                                 y3="4.847594"
                                 z3="12.4004"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.770756"
                                 y3="3.82343"
                                 z3="11.996173"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.437907"
                                 y3="2.398697"
                                 z3="14.058482"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.219436"
                                 y3="4.69258"
                                 z3="10.21672"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.808153"
                                 y3="7.290341"
                                 z3="6.691949"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.602396"
                                 y3="4.567381"
                                 z3="7.336347"/>
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                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </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">-13.25449093</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10490613</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">0.01483186</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">0.10490613</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01483186</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10878844</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">0.01471939</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">
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                                 y3="7.335608"
                                 z3="10.892557"/>
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                                 y3="4.720597"
                                 z3="8.146472"/>
                           <atom elementType="O"
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                                 x3="6.394512"
                                 y3="5.873009"
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                                 y3="8.366427"
                                 z3="7.117874"/>
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                                 y3="7.310499"
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                                 x3="3.766919"
                                 y3="4.076512"
                                 z3="7.731242"/>
                           <atom elementType="Ta"
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                                 x3="5.881082"
                                 y3="2.584716"
                                 z3="9.918592"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.514719"
                                 y3="1.903695"
                                 z3="9.832819"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.682129"
                                 y3="3.746135"
                                 z3="9.887606"/>
                           <atom elementType="O"
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                                 x3="1.855615"
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                                 z3="8.165568"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.368454"
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                                 z3="11.761548"/>
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                                 x3="2.338928"
                                 y3="7.196849"
                                 z3="8.543121"/>
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                                 y3="7.131307"
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                                 y3="9.919026"
                                 z3="9.530912"/>
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                                 y3="2.880879"
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                                 x3="1.773468"
                                 y3="3.815144"
                                 z3="12.007227"/>
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                                 id="a37"
                                 x3="6.209035"
                                 y3="4.69295"
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                                 id="a38"
                                 x3="2.817207"
                                 y3="7.274939"
                                 z3="6.696836"/>
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                                 id="a39"
                                 x3="1.493607"
                                 y3="4.602606"
                                 z3="7.324147"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </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">-13.26406912</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05064486</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">0.01058311</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">0.05064486</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01058311</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08608805</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">0.01237213</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.150027"
                                 y3="7.340988"
                                 z3="10.885303"/>
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                                 id="a2"
                                 x3="3.889134"
                                 y3="4.858748"
                                 z3="6.060337"/>
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                                 id="a3"
                                 x3="4.700836"
                                 y3="6.831199"
                                 z3="6.108816"/>
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                                 id="a4"
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                                 y3="4.727537"
                                 z3="8.150624"/>
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                                 id="a5"
                                 x3="6.3978"
                                 y3="5.868274"
                                 z3="6.474453"/>
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                                 z3="7.120853"/>
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                                 y3="7.315043"
                                 z3="4.4016"/>
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                                 z3="7.731633"/>
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                                 id="a9"
                                 x3="5.884979"
                                 y3="2.584243"
                                 z3="9.922262"/>
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                                 id="a10"
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                                 z3="9.842806"/>
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                                 id="a12"
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                                 y3="8.339496"
                                 z3="9.076388"/>
                           <atom elementType="Ta"
                                 id="a15"
                                 x3="2.347034"
                                 y3="7.215012"
                                 z3="8.541967"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.051169"
                                 y3="7.132017"
                                 z3="8.934688"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="6.148773"
                                 y3="9.92014"
                                 z3="9.528816"/>
                           <atom elementType="Ta"
                                 id="a18"
                                 x3="4.480196"
                                 y3="5.613087"
                                 z3="10.712744"/>
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                                 x3="2.494172"
                                 y3="6.085857"
                                 z3="10.319601"/>
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                                 x3="4.719295"
                                 y3="1.184468"
                                 z3="9.286449"/>
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                                 x3="1.317977"
                                 y3="4.336268"
                                 z3="10.278073"/>
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                                 x3="2.74541"
                                 y3="1.372432"
                                 z3="9.39319"/>
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                                 x3="3.003777"
                                 y3="2.403307"
                                 z3="7.537835"/>
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                                 id="a24"
                                 x3="-0.346134"
                                 y3="4.951522"
                                 z3="10.372773"/>
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                                 y3="2.594751"
                                 z3="9.503414"/>
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                                 y3="1.350386"
                                 z3="11.339665"/>
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                                 y3="5.341155"
                                 z3="8.26933"/>
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                                 x3="0.700386"
                                 y3="7.879092"
                                 z3="8.605874"/>
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                                 id="a30"
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                                 y3="5.964111"
                                 z3="8.546962"/>
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                                 x3="5.658183"
                                 y3="3.560931"
                                 z3="7.995768"/>
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                                 id="a32"
                                 x3="3.47976"
                                 y3="8.595007"
                                 z3="9.146918"/>
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                                 id="a33"
                                 x3="3.532303"
                                 y3="2.878074"
                                 z3="12.361483"/>
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                                 x3="4.257968"
                                 y3="4.838829"
                                 z3="12.390775"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.770849"
                                 y3="3.805836"
                                 z3="12.030045"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.459085"
                                 y3="2.384037"
                                 z3="14.06384"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.202652"
                                 y3="4.692922"
                                 z3="10.204651"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.823061"
                                 y3="7.269137"
                                 z3="6.689964"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.407519"
                                 y3="4.644197"
                                 z3="7.335254"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;1;2;4;5;6;7;10;11;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;21;22;28;33/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39nOOTaO1OOO1TaTaO1OO4OTaTaOO1TaO3OTaTaOO1OOO1TaO1OO3OTaOOO1O3OH/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s12;/rC:5.15,7.341,10.8853;3.8891,4.8587,6.0603;4.7008,6.8312,6.1088;8.5314,4.7275,8.1506;6.3978,5.8683,6.4745;5.353,8.3658,7.1209;4.7851,7.315,4.4016;3.7928,4.0675,7.7316;5.885,2.5842,9.9223;7.5196,1.9007,9.8428;3.6789,3.7496,9.88;1.8342,5.0088,8.1452;5.37,2.4224,11.7635;5.4823,8.3395,9.0764;2.347,7.215,8.542;7.0512,7.132,8.9347;6.1488,9.9201,9.5288;4.4802,5.6131,10.7127;2.4942,6.0859,10.3196;4.7193,1.1845,9.2864;1.318,4.3363,10.2781;2.7454,1.3724,9.3932;3.0038,2.4033,7.5378;-.3461,4.9515,10.3728;1.15,2.5948,9.5034;2.8467,1.3504,11.3397;2.0873,-.2124,8.9338;6.8716,5.3412,8.2693;.7004,7.8791,8.6059;4.4683,5.9641,8.547;5.6582,3.5609,7.9958;3.4798,8.595,9.1469;3.5323,2.8781,12.3615;4.258,4.8388,12.3908;1.7708,3.8058,12.03;3.4591,2.384,14.0638;6.2027,4.6929,10.2047;2.8231,7.2691,6.69;1.4075,4.6442,7.3353;/R:/0/N:7,17,27,36,29,4,24,10,6,26,38,5,32,16,25,20,35,13,2,1,23,34,11,30,12,31,19,37,3,14,22,33,15,28,21,9,8,18/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,15)(12,16)(13,17)(14,18)(19,21)(20,22)(23,24)(29,31)(30,32)(33,35)(34,36)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,25.4,26.3,27.3,28.3,37.6,38.6</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">-13.26956704</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01937203</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">0.00709227</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">0.01937203</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00709227</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05573335</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">0.00992597</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">
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                                 z3="10.881855"/>
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                                 y3="1.896931"
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                                 y3="7.225591"
                                 z3="8.539457"/>
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                                 y3="5.610237"
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                                 x3="2.745745"
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                                 id="a23"
                                 x3="2.998783"
                                 y3="2.388035"
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                                 id="a24"
                                 x3="-0.356983"
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                                 z3="10.383007"/>
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                                 x3="1.144567"
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                                 id="a26"
                                 x3="2.845861"
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                                 id="a27"
                                 x3="2.089507"
                                 y3="-0.221408"
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                           <atom elementType="Ta"
                                 id="a28"
                                 x3="6.876305"
                                 y3="5.34314"
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                           <atom elementType="O"
                                 id="a29"
                                 x3="0.698827"
                                 y3="7.895422"
                                 z3="8.599039"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.462927"
                                 y3="5.961567"
                                 z3="8.542299"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="5.681201"
                                 y3="3.549774"
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                                 id="a32"
                                 x3="3.484357"
                                 y3="8.621632"
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                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.532359"
                                 y3="2.874744"
                                 z3="12.365909"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="4.247185"
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                                 z3="12.39227"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.762843"
                                 y3="3.797629"
                                 z3="12.055673"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.466348"
                                 y3="2.375721"
                                 z3="14.069608"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.201194"
                                 y3="4.692576"
                                 z3="10.202677"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.825685"
                                 y3="7.274153"
                                 z3="6.676386"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.351786"
                                 y3="4.681807"
                                 z3="7.357426"/>
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                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </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">-13.27251594</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02755474</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">0.00664208</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">0.02755474</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00664208</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04699919</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">0.00703182</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">
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                                 y3="7.349015"
                                 z3="10.879023"/>
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                                 y3="4.860354"
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                                 y3="6.82927"
                                 z3="6.101725"/>
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                                 y3="4.738499"
                                 z3="8.154943"/>
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                                 y3="5.864789"
                                 z3="6.467944"/>
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                                 y3="8.375268"
                                 z3="7.114943"/>
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                                 x3="4.792448"
                                 y3="7.318931"
                                 z3="4.394233"/>
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                                 z3="7.726535"/>
                           <atom elementType="Ta"
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                                 x3="5.89029"
                                 y3="2.579342"
                                 z3="9.927104"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.526072"
                                 y3="1.894281"
                                 z3="9.857889"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.670485"
                                 y3="3.748037"
                                 z3="9.868411"/>
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                                 x3="1.845221"
                                 y3="4.999866"
                                 z3="8.136655"/>
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                                 x3="5.378675"
                                 y3="2.420324"
                                 z3="11.777489"/>
                           <atom elementType="Ta"
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                                 y3="8.347517"
                                 z3="9.076219"/>
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                                 y3="7.231315"
                                 z3="8.538237"/>
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                                 y3="7.14039"
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                                 y3="9.925068"
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                                 y3="5.607727"
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                                 z3="9.150696"/>
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                                 y3="2.872479"
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                                 z3="12.389461"/>
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                                 id="a35"
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                                 y3="3.792995"
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                                 id="a37"
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                                 y3="4.69231"
                                 z3="10.202057"/>
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                                 id="a38"
                                 x3="2.826955"
                                 y3="7.282076"
                                 z3="6.670614"/>
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                                 id="a39"
                                 x3="1.304786"
                                 y3="4.710103"
                                 z3="7.368699"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </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">-13.27426322</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01728418</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">0.00504450</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">0.01728418</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00504450</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04433875</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">0.00914321</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>
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                                 id="a1"
                                 x3="5.125735"
                                 y3="7.345948"
                                 z3="10.875176"/>
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                                 id="a2"
                                 x3="3.902384"
                                 y3="4.854411"
                                 z3="6.03842"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="4.693639"
                                 y3="6.824504"
                                 z3="6.096572"/>
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                                 id="a4"
                                 x3="8.549086"
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                                 z3="8.156109"/>
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                                 id="a5"
                                 x3="6.420692"
                                 y3="5.86628"
                                 z3="6.464673"/>
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                                 z3="4.392693"/>
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                                 z3="7.721091"/>
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                                 id="a9"
                                 x3="5.893494"
                                 y3="2.574502"
                                 z3="9.929593"/>
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                                 id="a10"
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                                 id="a11"
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                                 id="a15"
                                 x3="2.342857"
                                 y3="7.233445"
                                 z3="8.536564"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.071352"
                                 y3="7.144769"
                                 z3="8.945057"/>
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                                 id="a17"
                                 x3="6.166575"
                                 y3="9.925426"
                                 z3="9.527223"/>
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                                 x3="4.470264"
                                 y3="5.604125"
                                 z3="10.691499"/>
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                                 y3="6.086237"
                                 z3="10.31763"/>
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                                 y3="1.1669"
                                 z3="9.289013"/>
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                                 y3="4.326054"
                                 z3="10.290292"/>
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                                 id="a22"
                                 x3="2.739755"
                                 y3="1.368906"
                                 z3="9.379631"/>
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                                 x3="3.011251"
                                 y3="2.378793"
                                 z3="7.529776"/>
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                                 id="a24"
                                 x3="-0.358554"
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                                 z3="10.387417"/>
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                                 y3="5.34686"
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                                 y3="7.903329"
                                 z3="8.590993"/>
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                                 z3="8.529637"/>
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                                 y3="3.526739"
                                 z3="7.980173"/>
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                                 x3="3.477122"
                                 y3="8.647181"
                                 z3="9.147545"/>
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                                 x3="3.525723"
                                 y3="2.869994"
                                 z3="12.372502"/>
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                                 x3="4.23226"
                                 y3="4.841949"
                                 z3="12.382131"/>
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                                 id="a35"
                                 x3="1.743175"
                                 y3="3.790062"
                                 z3="12.073037"/>
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                                 id="a36"
                                 x3="3.471515"
                                 y3="2.367694"
                                 z3="14.072283"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.203609"
                                 y3="4.691589"
                                 z3="10.201998"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.826693"
                                 y3="7.29574"
                                 z3="6.666817"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.261661"
                                 y3="4.754442"
                                 z3="7.406979"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;1;2;4;5;6;7;10;11;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;21;22;28;33/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39nOOTaO1OOO1TaTaO1OO4OTaTaOO1TaO3OTaTaOO1OOO1TaO1OO3OTaOOO1O3OH/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s12;/rC:5.1257,7.3459,10.8752;3.9024,4.8544,6.0384;4.6936,6.8245,6.0966;8.5491,4.7451,8.1561;6.4207,5.8663,6.4647;5.3597,8.377,7.1098;4.7889,7.3136,4.3927;3.8351,4.0447,7.7211;5.8935,2.5745,9.9296;7.5274,1.8908,9.8658;3.666,3.7454,9.8598;1.8704,4.9953,8.1418;5.3831,2.4189,11.7853;5.4833,8.3529,9.0747;2.3429,7.2334,8.5366;7.0714,7.1448,8.9451;6.1666,9.9254,9.5272;4.4703,5.6041,10.6915;2.4907,6.0862,10.3176;4.7366,1.1669,9.289;1.3037,4.3261,10.2903;2.7398,1.3689,9.3796;3.0113,2.3788,7.5298;-.3586,4.9301,10.3874;1.131,2.5625,9.5188;2.8442,1.3341,11.3464;2.0919,-.2207,8.9269;6.8859,5.3469,8.2658;.7039,7.9033,8.591;4.4532,5.9548,8.5296;5.7218,3.5267,7.9802;3.4771,8.6472,9.1475;3.5257,2.87,12.3725;4.2323,4.8419,12.3821;1.7432,3.7901,12.073;3.4715,2.3677,14.0723;6.2036,4.6916,10.202;2.8267,7.2957,6.6668;1.2617,4.7544,7.407;/R:/0/N:7,17,27,36,29,4,24,10,6,26,38,5,32,16,25,20,35,13,2,1,23,34,11,30,12,31,19,37,3,14,22,33,15,28,21,9,8,18/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,15)(12,16)(13,17)(14,18)(19,21)(20,22)(23,24)(29,31)(30,32)(33,35)(34,36)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,25.4,26.3,27.3,28.3,37.6,38.6</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">-13.27575108</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01286576</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337727</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">0.01286576</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337727</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01945982</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">0.00462754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="7.340703"
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                                 y3="3.744277"
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                                 y3="7.228558"
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                                 y3="9.925868"
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                                 x3="-0.358674"
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                                 id="a26"
                                 x3="2.846819"
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                                 id="a27"
                                 x3="2.090557"
                                 y3="-0.216334"
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                                 id="a28"
                                 x3="6.888189"
                                 y3="5.347312"
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                           <atom elementType="O"
                                 id="a29"
                                 x3="0.698568"
                                 y3="7.89474"
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                           <atom elementType="O"
                                 id="a30"
                                 x3="4.453117"
                                 y3="5.951673"
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                           <atom elementType="O"
                                 id="a31"
                                 x3="5.723095"
                                 y3="3.525429"
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                                 id="a32"
                                 x3="3.472464"
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                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.523384"
                                 y3="2.870098"
                                 z3="12.372129"/>
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                                 id="a34"
                                 x3="4.233386"
                                 y3="4.842851"
                                 z3="12.376785"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.743699"
                                 y3="3.793569"
                                 z3="12.059218"/>
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                                 id="a36"
                                 x3="3.467367"
                                 y3="2.369733"
                                 z3="14.071668"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.206259"
                                 y3="4.69043"
                                 z3="10.201713"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.824608"
                                 y3="7.299069"
                                 z3="6.673017"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.262366"
                                 y3="4.767658"
                                 z3="7.426439"/>
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                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </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">-13.27650385</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00650060</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">0.00224324</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">0.00650060</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224324</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04175177</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">0.00826047</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">
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                                 y3="7.337242"
                                 z3="10.868325"/>
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                                 y3="4.846004"
                                 z3="6.039746"/>
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                                 y3="6.815584"
                                 z3="6.096573"/>
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                                 y3="4.752295"
                                 z3="8.15402"/>
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                                 y3="5.877318"
                                 z3="6.469939"/>
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                                 y3="8.362196"
                                 z3="7.114662"/>
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                                 id="a7"
                                 x3="4.777037"
                                 y3="7.304026"
                                 z3="4.392347"/>
                           <atom elementType="Ta"
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                                 x3="3.850247"
                                 y3="4.032258"
                                 z3="7.710758"/>
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                                 id="a9"
                                 x3="5.899192"
                                 y3="2.567135"
                                 z3="9.933732"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.534132"
                                 y3="1.882404"
                                 z3="9.87548"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.666094"
                                 y3="3.742702"
                                 z3="9.844907"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.899264"
                                 y3="4.992761"
                                 z3="8.150775"/>
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                                 id="a13"
                                 x3="5.379386"
                                 y3="2.424419"
                                 z3="11.785787"/>
                           <atom elementType="Ta"
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                                 y3="8.356007"
                                 z3="9.073418"/>
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                                 x3="2.336718"
                                 y3="7.224662"
                                 z3="8.540365"/>
                           <atom elementType="O"
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                                 x3="7.065556"
                                 y3="7.143939"
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                                 y3="9.929611"
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                                 y3="5.598618"
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                                 id="a33"
                                 x3="3.521419"
                                 y3="2.869015"
                                 z3="12.373935"/>
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                                 id="a34"
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                                 z3="12.370879"/>
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                                 id="a35"
                                 x3="1.744773"
                                 y3="3.795931"
                                 z3="12.048496"/>
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                                 x3="3.462942"
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                                 z3="14.074458"/>
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                                 id="a37"
                                 x3="6.209922"
                                 y3="4.687557"
                                 z3="10.198927"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.82324"
                                 y3="7.300928"
                                 z3="6.678106"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.220614"
                                 y3="4.808447"
                                 z3="7.458844"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </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">-13.27688509</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01472433</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">0.00256943</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">0.01472433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00256943</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02487031</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">0.00406123</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.128478"
                                 y3="7.337896"
                                 z3="10.87009"/>
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                                 id="a2"
                                 x3="3.916166"
                                 y3="4.848815"
                                 z3="6.037668"/>
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                                 id="a3"
                                 x3="4.683062"
                                 y3="6.816902"
                                 z3="6.098622"/>
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                                 id="a4"
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                                 y3="4.750461"
                                 z3="8.152694"/>
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                                 id="a5"
                                 x3="6.419816"
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                                 z3="6.471156"/>
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                                 z3="7.11678"/>
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                                 z3="7.710789"/>
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                                 id="a9"
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                                 y3="2.568341"
                                 z3="9.932949"/>
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                                 id="a10"
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                                 y3="1.882916"
                                 z3="9.872703"/>
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                                 id="a11"
                                 x3="3.66811"
                                 y3="3.743569"
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                                 id="a12"
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                                 y3="4.996592"
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                                 id="a13"
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                                 id="a15"
                                 x3="2.336421"
                                 y3="7.22064"
                                 z3="8.54157"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.062852"
                                 y3="7.142463"
                                 z3="8.945818"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="6.157357"
                                 y3="9.930268"
                                 z3="9.528496"/>
                           <atom elementType="Ta"
                                 id="a18"
                                 x3="4.472305"
                                 y3="5.599739"
                                 z3="10.68536"/>
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                                 id="a19"
                                 x3="2.497089"
                                 y3="6.102934"
                                 z3="10.349865"/>
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                                 id="a20"
                                 x3="4.734117"
                                 y3="1.167084"
                                 z3="9.304143"/>
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                                 x3="1.305362"
                                 y3="4.337302"
                                 z3="10.279318"/>
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                                 id="a22"
                                 x3="2.736877"
                                 y3="1.377203"
                                 z3="9.371925"/>
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                                 id="a23"
                                 x3="3.027177"
                                 y3="2.370708"
                                 z3="7.530187"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.359001"
                                 y3="4.948545"
                                 z3="10.364538"/>
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                                 y3="1.345886"
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                                 x3="2.087782"
                                 y3="-0.212149"
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                                 x3="6.892922"
                                 y3="5.348607"
                                 z3="8.263063"/>
                           <atom elementType="O"
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                                 x3="0.688817"
                                 y3="7.879072"
                                 z3="8.596124"/>
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                                 id="a30"
                                 x3="4.452544"
                                 y3="5.944403"
                                 z3="8.522891"/>
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                                 id="a31"
                                 x3="5.722588"
                                 y3="3.525788"
                                 z3="7.979817"/>
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                                 id="a32"
                                 x3="3.471882"
                                 y3="8.618947"
                                 z3="9.142793"/>
                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.522775"
                                 y3="2.870109"
                                 z3="12.373023"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="4.235858"
                                 y3="4.839548"
                                 z3="12.373896"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.750155"
                                 y3="3.798606"
                                 z3="12.045014"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.460322"
                                 y3="2.371359"
                                 z3="14.074367"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.210421"
                                 y3="4.687154"
                                 z3="10.198837"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.821626"
                                 y3="7.296163"
                                 z3="6.679216"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.245484"
                                 y3="4.790346"
                                 z3="7.446421"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;1;2;4;5;6;7;10;11;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;21;22;28;33/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39nOOTaO1OOO1TaTaO1OO4OTaTaOO1TaO3OTaTaOO1OOO1TaO1OO3OTaOOO1O3OH/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s12;/rC:5.1285,7.3379,10.8701;3.9162,4.8488,6.0377;4.6831,6.8169,6.0986;8.5589,4.7505,8.1527;6.4198,5.8778,6.4712;5.357,8.3618,7.1168;4.7768,7.306,4.3939;3.8441,4.0347,7.7108;5.8982,2.5683,9.9329;7.5329,1.8829,9.8727;3.6681,3.7436,9.8475;1.8881,4.9966,8.1512;5.3776,2.425,11.7832;5.481,8.3545,9.074;2.3364,7.2206,8.5416;7.0629,7.1425,8.9458;6.1574,9.9303,9.5285;4.4723,5.5997,10.6854;2.4971,6.1029,10.3499;4.7341,1.1671,9.3041;1.3054,4.3373,10.2793;2.7369,1.3772,9.3719;3.0272,2.3707,7.5302;-.359,4.9485,10.3645;1.1318,2.5744,9.5231;2.8515,1.3459,11.3375;2.0878,-.2121,8.9171;6.8929,5.3486,8.2631;.6888,7.8791,8.5961;4.4525,5.9444,8.5229;5.7226,3.5258,7.9798;3.4719,8.6189,9.1428;3.5228,2.8701,12.373;4.2359,4.8395,12.3739;1.7502,3.7986,12.045;3.4603,2.3714,14.0744;6.2104,4.6872,10.1988;2.8216,7.2962,6.6792;1.2455,4.7903,7.4464;/R:/0/N:7,17,27,36,29,4,24,10,6,26,38,5,32,16,25,20,35,13,2,1,23,34,11,30,12,31,19,37,3,14,22,33,15,28,21,9,8,18/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,15)(12,16)(13,17)(14,18)(19,21)(20,22)(23,24)(29,31)(30,32)(33,35)(34,36)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,25.4,26.3,27.3,28.3,37.6,38.6</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">-13.27703770</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00672267</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">0.00178823</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">0.00672267</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00178823</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01657089</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">0.00319658</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 y3="7.336963"
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                                 y3="1.879616"
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                                 id="a11"
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                                 z3="11.784097"/>
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                                 y3="7.216972"
                                 z3="8.543106"/>
                           <atom elementType="O"
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                                 y3="9.93308"
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                                 z3="10.682743"/>
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                           <atom elementType="Ta"
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                                 x3="2.737028"
                                 y3="1.379595"
                                 z3="9.370469"/>
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                                 id="a23"
                                 x3="3.028626"
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                                 z3="7.528786"/>
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                                 id="a24"
                                 x3="-0.357568"
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                                 z3="10.358098"/>
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                                 id="a25"
                                 x3="1.132168"
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                                 z3="9.520002"/>
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                                 id="a26"
                                 x3="2.851872"
                                 y3="1.348731"
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                           <atom elementType="O"
                                 id="a27"
                                 x3="2.08699"
                                 y3="-0.210299"
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                           <atom elementType="Ta"
                                 id="a28"
                                 x3="6.895801"
                                 y3="5.34953"
                                 z3="8.2631"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.686532"
                                 y3="7.871953"
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                           <atom elementType="O"
                                 id="a30"
                                 x3="4.451243"
                                 y3="5.940066"
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                           <atom elementType="O"
                                 id="a31"
                                 x3="5.724084"
                                 y3="3.524826"
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                                 id="a32"
                                 x3="3.472839"
                                 y3="8.616705"
                                 z3="9.144553"/>
                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.522828"
                                 y3="2.870015"
                                 z3="12.374608"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="4.236849"
                                 y3="4.837642"
                                 z3="12.372791"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.752393"
                                 y3="3.800344"
                                 z3="12.04408"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.457326"
                                 y3="2.371344"
                                 z3="14.07636"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.21226"
                                 y3="4.685309"
                                 z3="10.196938"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.819929"
                                 y3="7.293448"
                                 z3="6.679165"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.228913"
                                 y3="4.804868"
                                 z3="7.455281"/>
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                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </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">-13.27718678</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00459100</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">0.00116349</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">0.00459100</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116349</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00779273</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">0.00188923</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 y3="7.33505"
                                 z3="10.867675"/>
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                                 y3="4.848742"
                                 z3="6.030312"/>
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                                 z3="6.101752"/>
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                                 y3="4.755797"
                                 z3="8.150417"/>
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                                 y3="5.879772"
                                 z3="6.47379"/>
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                                 y3="8.360372"
                                 z3="7.120317"/>
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                                 x3="4.773604"
                                 y3="7.306451"
                                 z3="4.397726"/>
                           <atom elementType="Ta"
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                                 z3="7.704757"/>
                           <atom elementType="Ta"
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                                 x3="5.901868"
                                 y3="2.566085"
                                 z3="9.936483"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.535106"
                                 y3="1.877416"
                                 z3="9.878571"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.668466"
                                 y3="3.744274"
                                 z3="9.838862"/>
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                                 x3="1.88756"
                                 y3="4.997437"
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                                 x3="5.377495"
                                 y3="2.427509"
                                 z3="11.784815"/>
                           <atom elementType="Ta"
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                                 x3="5.481922"
                                 y3="8.356414"
                                 z3="9.075862"/>
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                                 id="a15"
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                                 y3="7.213332"
                                 z3="8.544414"/>
                           <atom elementType="O"
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                                 x3="7.062036"
                                 y3="7.142625"
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                                 y3="9.935126"
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                                 y3="5.597058"
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                                 id="a33"
                                 x3="3.522996"
                                 y3="2.870435"
                                 z3="12.375918"/>
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                                 id="a35"
                                 x3="1.75435"
                                 y3="3.802294"
                                 z3="12.043321"/>
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                                 id="a37"
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                                 y3="4.683932"
                                 z3="10.195509"/>
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                                 id="a38"
                                 x3="2.818199"
                                 y3="7.290136"
                                 z3="6.679319"/>
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                                 id="a39"
                                 x3="1.22112"
                                 y3="4.810906"
                                 z3="7.457063"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-13.27725445</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00280411</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">0.00089196</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">0.00280411</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089196</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00553780</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">0.00172350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.134882"
                                 y3="7.331965"
                                 z3="10.867251"/>
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                                 id="a2"
                                 x3="3.918832"
                                 y3="4.847742"
                                 z3="6.030224"/>
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                                 id="a3"
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                                 y3="6.812371"
                                 z3="6.103985"/>
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                                 id="a4"
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                                 y3="4.757191"
                                 z3="8.149683"/>
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                                 id="a5"
                                 x3="6.421032"
                                 y3="5.877951"
                                 z3="6.47456"/>
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                                 id="a6"
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                                 x3="2.332801"
                                 y3="7.209508"
                                 z3="8.54547"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.063694"
                                 y3="7.143357"
                                 z3="8.9487"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="6.152532"
                                 y3="9.937031"
                                 z3="9.528734"/>
                           <atom elementType="Ta"
                                 id="a18"
                                 x3="4.472941"
                                 y3="5.596211"
                                 z3="10.680125"/>
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                                 id="a19"
                                 x3="2.497267"
                                 y3="6.10733"
                                 z3="10.357897"/>
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                                 id="a20"
                                 x3="4.737291"
                                 y3="1.1682"
                                 z3="9.307672"/>
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                                 y3="4.345224"
                                 z3="10.27046"/>
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                                 id="a22"
                                 x3="2.739017"
                                 y3="1.383642"
                                 z3="9.370244"/>
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                                 x3="3.029808"
                                 y3="2.362238"
                                 z3="7.526681"/>
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                                 id="a24"
                                 x3="-0.354674"
                                 y3="4.956345"
                                 z3="10.351793"/>
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                                 y3="1.35097"
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                                 y3="-0.206529"
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                                 x3="6.899216"
                                 y3="5.350724"
                                 z3="8.264931"/>
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                                 id="a29"
                                 x3="0.685258"
                                 y3="7.864183"
                                 z3="8.600299"/>
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                                 id="a30"
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                                 y3="5.933638"
                                 z3="8.518867"/>
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                                 x3="5.723101"
                                 y3="3.523837"
                                 z3="7.976862"/>
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                                 id="a32"
                                 x3="3.473287"
                                 y3="8.612295"
                                 z3="9.148285"/>
                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.522668"
                                 y3="2.87111"
                                 z3="12.377574"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="4.24232"
                                 y3="4.835999"
                                 z3="12.369533"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.755579"
                                 y3="3.804407"
                                 z3="12.042051"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.452234"
                                 y3="2.373101"
                                 z3="14.079041"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.214309"
                                 y3="4.682649"
                                 z3="10.194108"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.816666"
                                 y3="7.287218"
                                 z3="6.679884"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.215741"
                                 y3="4.81437"
                                 z3="7.456181"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;1;2;4;5;6;7;10;11;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;21;22;28;33/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39nOOTaO1OOO1TaTaO1OO4OTaTaOO1TaO3OTaTaOO1OOO1TaO1OO3OTaOOO1O3OH/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s12;/rC:5.1349,7.332,10.8673;3.9188,4.8477,6.0302;4.6797,6.8124,6.104;8.5662,4.7572,8.1497;6.421,5.878,6.4746;5.3528,8.3621,7.1209;4.7734,7.3068,4.4007;3.8517,4.0265,7.7025;5.9034,2.566,9.9383;7.5359,1.8758,9.8803;3.6684,3.7454,9.8355;1.882,4.9995,8.151;5.3786,2.4268,11.7861;5.482,8.3577,9.077;2.3328,7.2095,8.5455;7.0637,7.1434,8.9487;6.1525,9.937,9.5287;4.4729,5.5962,10.6801;2.4973,6.1073,10.3579;4.7373,1.1682,9.3077;1.3084,4.3452,10.2705;2.739,1.3836,9.3702;3.0298,2.3622,7.5267;-.3547,4.9563,10.3518;1.1335,2.5797,9.5136;2.849,1.351,11.3391;2.0874,-.2065,8.9216;6.8992,5.3507,8.2649;.6853,7.8642,8.6003;4.449,5.9336,8.5189;5.7231,3.5238,7.9769;3.4733,8.6123,9.1483;3.5227,2.8711,12.3776;4.2423,4.836,12.3695;1.7556,3.8044,12.0421;3.4522,2.3731,14.079;6.2143,4.6826,10.1941;2.8167,7.2872,6.6799;1.2157,4.8144,7.4562;/R:/0/N:7,17,27,36,29,4,24,10,6,26,38,5,32,16,25,20,35,13,2,1,23,34,11,30,12,31,19,37,3,14,22,33,15,28,21,9,8,18/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,15)(12,16)(13,17)(14,18)(19,21)(20,22)(23,24)(29,31)(30,32)(33,35)(34,36)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,25.4,26.3,27.3,28.3,37.6,38.6</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">-13.27730869</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051513</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">0.00166455</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051513</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00288031</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="10.867061"/>
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                                 y3="2.56602"
                                 z3="9.939204"/>
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                                 y3="1.875831"
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                                 z3="8.545479"/>
                           <atom elementType="O"
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                                 y3="9.937922"
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                                 y3="5.595838"
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                                 x3="2.739654"
                                 y3="1.384116"
                                 z3="9.370878"/>
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                                 x3="3.029169"
                                 y3="2.362514"
                                 z3="7.526077"/>
                           <atom elementType="O"
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                                 x3="-0.354822"
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                                 z3="10.352855"/>
                           <atom elementType="O"
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                                 x3="1.13381"
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                                 x3="2.848879"
                                 y3="1.350787"
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                                 id="a27"
                                 x3="2.088343"
                                 y3="-0.206295"
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                           <atom elementType="Ta"
                                 id="a28"
                                 x3="6.899773"
                                 y3="5.351123"
                                 z3="8.26559"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.685727"
                                 y3="7.865396"
                                 z3="8.600839"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.448038"
                                 y3="5.932752"
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                           <atom elementType="O"
                                 id="a31"
                                 x3="5.724151"
                                 y3="3.522585"
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                                 id="a32"
                                 x3="3.472953"
                                 y3="8.610891"
                                 z3="9.148343"/>
                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.521912"
                                 y3="2.871247"
                                 z3="12.378505"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="4.243408"
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                                 z3="12.368832"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.755816"
                                 y3="3.804977"
                                 z3="12.04077"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.45148"
                                 y3="2.373659"
                                 z3="14.079899"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.214367"
                                 y3="4.682163"
                                 z3="10.193462"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.816835"
                                 y3="7.287449"
                                 z3="6.680424"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.21363"
                                 y3="4.815726"
                                 z3="7.45541"/>
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                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-13.27733227</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117862</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">0.00034467</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">0.00117862</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034467</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220732</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">0.00082227</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="7.330581"
                                 z3="10.866605"/>
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                                 z3="8.150932"/>
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                                 z3="6.474827"/>
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                                 y3="8.362739"
                                 z3="7.121236"/>
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                                 x3="4.775157"
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                                 z3="4.40221"/>
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                                 y3="2.566004"
                                 z3="9.939998"/>
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                                 x3="7.536761"
                                 y3="1.876448"
                                 z3="9.881405"/>
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                                 x3="3.666779"
                                 y3="3.745872"
                                 z3="9.833229"/>
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                                 z3="11.787297"/>
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                                 y3="7.207595"
                                 z3="8.545065"/>
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                                 x3="2.817728"
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                                 x3="1.212425"
                                 y3="4.817242"
                                 z3="7.455221"/>
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                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-13.27734695</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118716</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">0.00025246</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">0.00118716</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025246</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117142</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">0.00037878</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="7.330392"
                                 z3="10.866261"/>
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                                 x3="2.332552"
                                 y3="7.207614"
                                 z3="8.544712"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.064406"
                                 y3="7.145694"
                                 z3="8.94639"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="6.151813"
                                 y3="9.939404"
                                 z3="9.530451"/>
                           <atom elementType="Ta"
                                 id="a18"
                                 x3="4.471972"
                                 y3="5.595365"
                                 z3="10.677986"/>
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                                 x3="2.497319"
                                 y3="6.105292"
                                 z3="10.354733"/>
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                                 id="a20"
                                 x3="4.738164"
                                 y3="1.169115"
                                 z3="9.306291"/>
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                                 y3="4.345122"
                                 z3="10.268009"/>
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                                 id="a22"
                                 x3="2.740231"
                                 y3="1.383834"
                                 z3="9.372326"/>
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                                 id="a23"
                                 x3="3.027223"
                                 y3="2.362135"
                                 z3="7.526036"/>
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                                 id="a24"
                                 x3="-0.355253"
                                 y3="4.953616"
                                 z3="10.355521"/>
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                                 z3="9.516981"/>
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                                 y3="1.350271"
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                                 y3="-0.207042"
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                                 x3="6.900009"
                                 y3="5.351749"
                                 z3="8.2661"/>
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                                 id="a29"
                                 x3="0.68712"
                                 y3="7.868775"
                                 z3="8.600757"/>
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                                 id="a30"
                                 x3="4.446598"
                                 y3="5.932525"
                                 z3="8.517349"/>
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                                 id="a31"
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                                 y3="3.520819"
                                 z3="7.973352"/>
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                                 id="a32"
                                 x3="3.473585"
                                 y3="8.609219"
                                 z3="9.147983"/>
                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.520404"
                                 y3="2.870888"
                                 z3="12.379771"/>
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                                 x3="4.243968"
                                 y3="4.835147"
                                 z3="12.368203"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="1.756817"
                                 y3="3.804825"
                                 z3="12.039276"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.450819"
                                 y3="2.37439"
                                 z3="14.08163"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.213845"
                                 y3="4.681575"
                                 z3="10.192359"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.818185"
                                 y3="7.290251"
                                 z3="6.680518"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.212776"
                                 y3="4.817254"
                                 z3="7.454541"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;1;2;4;5;6;7;10;11;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;21;22;28;33/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39nOOTaO1OOO1TaTaO1OO4OTaTaOO1TaO3OTaTaOO1OOO1TaO1OO3OTaOOO1O3OH/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s12;/rC:5.1362,7.3304,10.8663;3.916,4.8487,6.0293;4.6807,6.8131,6.1056;8.5665,4.7571,8.1514;6.4207,5.8763,6.4749;5.3544,8.3628,7.1213;4.7757,7.3068,4.4021;3.8532,4.0247,7.7006;5.9041,2.566,9.9402;7.5369,1.8769,9.8816;3.6662,3.7458,9.833;1.8767,5.0018,8.1519;5.3772,2.4237,11.7872;5.4813,8.3607,9.077;2.3326,7.2076,8.5447;7.0644,7.1457,8.9464;6.1518,9.9394,9.5305;4.472,5.5954,10.678;2.4973,6.1053,10.3547;4.7382,1.1691,9.3063;1.309,4.3451,10.268;2.7402,1.3838,9.3723;3.0272,2.3621,7.526;-.3553,4.9536,10.3555;1.1338,2.5778,9.517;2.8505,1.3503,11.3405;2.0903,-.207,8.9235;6.9,5.3517,8.2661;.6871,7.8688,8.6008;4.4466,5.9325,8.5173;5.7254,3.5208,7.9734;3.4736,8.6092,9.148;3.5204,2.8709,12.3798;4.244,4.8351,12.3682;1.7568,3.8048,12.0393;3.4508,2.3744,14.0816;6.2138,4.6816,10.1924;2.8182,7.2903,6.6805;1.2128,4.8173,7.4545;/R:/0/N:7,17,27,36,29,4,24,10,6,26,38,5,32,16,25,20,35,13,2,1,23,34,11,30,12,31,19,37,3,14,22,33,15,28,21,9,8,18/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,15)(12,16)(13,17)(14,18)(19,21)(20,22)(23,24)(29,31)(30,32)(33,35)(34,36)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,25.4,26.3,27.3,28.3,37.6,38.6</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">-13.27735229</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104314</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">0.00022472</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">0.00104314</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00022472</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150123</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">0.00048621</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 y3="7.329962"
                                 z3="10.865638"/>
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                                 y3="1.877193"
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                                 x3="3.66547"
                                 y3="3.745627"
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                                 x3="1.876612"
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                                 x3="5.376565"
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                                 z3="11.786809"/>
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                                 y3="7.207819"
                                 z3="8.544193"/>
                           <atom elementType="O"
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                                 y3="7.145761"
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                                 y3="9.940001"
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                           <atom elementType="Ta"
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                                 x3="2.740338"
                                 y3="1.383419"
                                 z3="9.37289"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.026443"
                                 y3="2.362523"
                                 z3="7.526701"/>
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                                 x3="-0.355345"
                                 y3="4.952664"
                                 z3="10.35628"/>
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                                 x3="1.133329"
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                                 z3="9.51808"/>
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                                 x3="2.851101"
                                 y3="1.349636"
                                 z3="11.340991"/>
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                                 id="a27"
                                 x3="2.091032"
                                 y3="-0.20753"
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                           <atom elementType="Ta"
                                 id="a28"
                                 x3="6.899934"
                                 y3="5.351965"
                                 z3="8.266098"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.687645"
                                 y3="7.869937"
                                 z3="8.600434"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.446063"
                                 y3="5.932603"
                                 z3="8.516774"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="5.725073"
                                 y3="3.520597"
                                 z3="7.97289"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.474329"
                                 y3="8.609347"
                                 z3="9.148096"/>
                           <atom elementType="Ta"
                                 id="a33"
                                 x3="3.519949"
                                 y3="2.87061"
                                 z3="12.380233"/>
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                                 id="a34"
                                 x3="4.244143"
                                 y3="4.834749"
                                 z3="12.36754"/>
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                                 id="a35"
                                 x3="1.757365"
                                 y3="3.804468"
                                 z3="12.039564"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.450592"
                                 y3="2.374678"
                                 z3="14.082354"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="6.213444"
                                 y3="4.68131"
                                 z3="10.191743"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.818544"
                                 y3="7.291753"
                                 z3="6.680073"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.213674"
                                 y3="4.817276"
                                 z3="7.453778"/>
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                        <bondArray>
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                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO28Ta10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2257.4622000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-13.27735671</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074625</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">0.00019020</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">0.00074625</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00019020</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068887</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">0.00019566</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">-5</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
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                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
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               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">893.46</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">19781.25</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.837688</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                            units="nonsi2:km.mole-1">0.099234 0.000244 1.007317 0.582016 0.043065 1.488887 5.696792 1.230566 0.074105 3.553746 0.486002 0.010191 0.014549 0.123383 0.217166 12.398458 2.293186 9.417456 12.936303 0.206529 0.515056 0.082991 1.612527 2.080663 0.011237 0.128723 1.032381 16.669392 49.021779 23.217979 7.804684 7.837094 2.398032 73.662778 4.381468 0.051789 0.107796 25.053377 0.698984 13.902851 0.359304 1.636114 1.291676 11.466702 3.068768 59.653473 1.269284 56.509836 6.849643 2.077189 25.588164 56.150451 739.109802 658.261031 74.356524 766.108924 444.336401 209.408132 159.517721 4.623543 2.177157 155.250068 16.422663 103.755221 0.849952 217.249593 1.500124 47.855084 564.645598 695.725625 116.027451 81.692553 141.210549 31.870072 640.246551 48.886062 58.085142 30.837871 13.840147 4.517198 602.030274 1.411656 117.800701 12.384475 402.769390 1.458285 50.247417 18.080425 39.366755 36.743515 29.262118 1195.838300 2.223472 3841.492642 2536.004240 573.107710 99.033855 2597.590748 297.472206 1535.160418 15.826581 119.568709 123.107943 127.599088 15.336423 14.183728 59.817207 1116.312286 334.603679 1.149671 237.289328</array>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">39112.9335 65119.9044 71149.1090</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">49.010</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">40.424</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">167.929</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">257.362</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">92.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">94.501</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">161.569</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">167.531</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.136398"
                        y3="7.329962"
                        z3="10.865638"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.915268"
                        y3="4.849505"
                        z3="6.029808"/>
                  <atom elementType="Ta"
                        id="a3"
                        x3="4.680917"
                        y3="6.813525"
                        z3="6.10564"/>
                  <atom elementType="O"
                        id="a4"
                        x3="8.566443"
                        y3="4.757059"
                        z3="8.151984"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.420446"
                        y3="5.87642"
                        z3="6.474902"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.355161"
                        y3="8.363137"
                        z3="7.121201"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.776169"
                        y3="7.306447"
                        z3="4.401899"/>
                  <atom elementType="Ta"
                        id="a8"
                        x3="3.853746"
                        y3="4.024335"
                        z3="7.70044"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="5.903978"
                        y3="2.565917"
                        z3="9.940468"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.536989"
                        y3="1.877193"
                        z3="9.881989"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.66547"
                        y3="3.745627"
                        z3="9.832538"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.876612"
                        y3="5.001882"
                        z3="8.152038"/>
                  <atom elementType="O"
                        id="a13"
                        x3="5.376565"
                        y3="2.42347"
                        z3="11.786809"/>
                  <atom elementType="Ta"
                        id="a14"
                        x3="5.481285"
                        y3="8.361356"
                        z3="9.076782"/>
                  <atom elementType="Ta"
                        id="a15"
                        x3="2.332523"
                        y3="7.207819"
                        z3="8.544193"/>
                  <atom elementType="O"
                        id="a16"
                        x3="7.063914"
                        y3="7.145761"
                        z3="8.945842"/>
                  <atom elementType="O"
                        id="a17"
                        x3="6.151817"
                        y3="9.940001"
                        z3="9.530966"/>
                  <atom elementType="Ta"
                        id="a18"
                        x3="4.471538"
                        y3="5.595244"
                        z3="10.677454"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.497525"
                        y3="6.105424"
                        z3="10.355158"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.73801"
                        y3="1.169241"
                        z3="9.306353"/>
                  <atom elementType="Ta"
                        id="a21"
                        x3="1.308787"
                        y3="4.344545"
                        z3="10.267703"/>
                  <atom elementType="Ta"
                        id="a22"
                        x3="2.740338"
                        y3="1.383419"
                        z3="9.37289"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.026443"
                        y3="2.362523"
                        z3="7.526701"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-0.355345"
                        y3="4.952664"
                        z3="10.35628"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.133329"
                        y3="2.576576"
                        z3="9.51808"/>
                  <atom elementType="O"
                        id="a26"
                        x3="2.851101"
                        y3="1.349636"
                        z3="11.340991"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.091032"
                        y3="-0.20753"
                        z3="8.923292"/>
                  <atom elementType="Ta"
                        id="a28"
                        x3="6.899934"
                        y3="5.351965"
                        z3="8.266098"/>
                  <atom elementType="O"
                        id="a29"
                        x3="0.687645"
                        y3="7.869937"
                        z3="8.600434"/>
                  <atom elementType="O"
                        id="a30"
                        x3="4.446063"
                        y3="5.932603"
                        z3="8.516774"/>
                  <atom elementType="O"
                        id="a31"
                        x3="5.725073"
                        y3="3.520597"
                        z3="7.97289"/>
                  <atom elementType="O"
                        id="a32"
                        x3="3.474329"
                        y3="8.609347"
                        z3="9.148096"/>
                  <atom elementType="Ta"
                        id="a33"
                        x3="3.519949"
                        y3="2.87061"
                        z3="12.380233"/>
                  <atom elementType="O"
                        id="a34"
                        x3="4.244143"
                        y3="4.834749"
                        z3="12.36754"/>
                  <atom elementType="O"
                        id="a35"
                        x3="1.757365"
                        y3="3.804468"
                        z3="12.039564"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.450592"
                        y3="2.374678"
                        z3="14.082354"/>
                  <atom elementType="O"
                        id="a37"
                        x3="6.213444"
                        y3="4.68131"
                        z3="10.191743"/>
                  <atom elementType="O"
                        id="a38"
                        x3="2.818544"
                        y3="7.291753"
                        z3="6.680073"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.213674"
                        y3="4.817276"
                        z3="7.453778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="HO28Ta10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2257.4622000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/HO.27O.10Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rHO28Ta10/c1-29-9-30(2)13-33(5,11-29)25-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)26-34(6,12-29,14-30)28(36)38(20-30,22-32,27(33)35)23-37(25,26,19-29,21-31)24-38/h25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;1;2;4;5;6;7;10;11;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;21;22;28;33/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39nOOTaO1OOO1TaTaO1OO4OTaTaOO1TaO3OTaTaOO1OOO1TaO1OO3OTaOOO1O3OH/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s12;/rC:5.1364,7.33,10.8656;3.9153,4.8495,6.0298;4.6809,6.8135,6.1056;8.5664,4.7571,8.152;6.4204,5.8764,6.4749;5.3552,8.3631,7.1212;4.7762,7.3064,4.4019;3.8537,4.0243,7.7004;5.904,2.5659,9.9405;7.537,1.8772,9.882;3.6655,3.7456,9.8325;1.8766,5.0019,8.152;5.3766,2.4235,11.7868;5.4813,8.3614,9.0768;2.3325,7.2078,8.5442;7.0639,7.1458,8.9458;6.1518,9.94,9.531;4.4715,5.5952,10.6775;2.4975,6.1054,10.3552;4.738,1.1692,9.3064;1.3088,4.3445,10.2677;2.7403,1.3834,9.3729;3.0264,2.3625,7.5267;-.3553,4.9527,10.3563;1.1333,2.5766,9.5181;2.8511,1.3496,11.341;2.091,-.2075,8.9233;6.8999,5.352,8.2661;.6876,7.8699,8.6004;4.4461,5.9326,8.5168;5.7251,3.5206,7.9729;3.4743,8.6093,9.1481;3.5199,2.8706,12.3802;4.2441,4.8347,12.3675;1.7574,3.8045,12.0396;3.4506,2.3747,14.0824;6.2134,4.6813,10.1917;2.8185,7.2918,6.6801;1.2137,4.8173,7.4538;/R:/0/N:7,17,27,36,29,4,24,10,6,26,38,5,32,16,25,20,35,13,2,1,23,34,11,30,12,31,19,37,3,14,22,33,15,28,21,9,8,18/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,15)(12,16)(13,17)(14,18)(19,21)(20,22)(23,24)(29,31)(30,32)(33,35)(34,36)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,25.4,26.3,27.3,28.3,37.6,38.6</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">213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</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">-6.444 -6.397 -6.370 -6.354 -6.346 -6.320 -6.294 -6.247 -6.247 -6.178 -1.968 -1.959 -1.759 -1.698 -1.609 -1.445 -1.368 -1.241 -1.216 -1.088</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">0.00000000042899</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00032112694122</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00025243119563</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O Ta O O O O Ta Ta O O O O Ta Ta O O Ta O O Ta Ta O O O O O Ta O O O O Ta O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.9946 -0.9919 2.1747 -0.8902 -1.0197 -1.0093 -0.9051 2.5081 2.2219 -0.8903 -1.1863 -0.9782 -1.0184 2.1710 2.2609 -1.0182 -0.9017 2.4834 -1.1332 -1.0197 2.2612 2.1751 -0.9921 -0.8911 -1.0210 -1.0092 -0.9050 2.2221 -0.8912 -1.1864 -1.0879 -1.0137 2.1707 -0.9947 -1.0137 -0.9018 -1.1117 -1.0209 0.3479</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="39">1.9421 1.9432 2.1271 1.9497 1.9355 1.9340 1.9480 2.0955 2.1248 1.9497 1.9166 1.8555 1.9356 2.1262 2.1119 1.9356 1.9493 2.0920 1.9298 1.9355 2.1118 2.1270 1.9432 1.9497 1.9354 1.9340 1.9480 2.1247 1.9497 1.9166 1.9359 1.9368 2.1264 1.9422 1.9369 1.9493 1.9318 1.9354 0.5645</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="39">5.0223 5.0185 6.0940 4.9109 5.0556 5.0468 4.9283 6.0467 6.0743 4.9111 5.2437 5.0896 5.0538 6.0962 6.0655 5.0536 4.9233 6.0535 5.1748 5.0556 6.0654 6.0939 5.0187 4.9118 5.0571 5.0468 4.9283 6.0742 4.9119 5.2438 5.1208 5.0474 6.0962 5.0223 5.0474 4.9234 5.1503 5.0569 0.0876</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="39">0.0302 0.0302 2.5712 0.0295 0.0286 0.0284 0.0287 2.3142 2.5467 0.0295 0.0260 0.0331 0.0290 2.5740 2.5294 0.0290 0.0290 2.3353 0.0286 0.0286 2.5292 2.5711 0.0302 0.0295 0.0285 0.0284 0.0287 2.5466 0.0295 0.0260 0.0312 0.0295 2.5741 0.0302 0.0295 0.0290 0.0296 0.0285 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="39">0.0000 0.0000 14.0329 0.0000 0.0000 0.0000 0.0000 14.0355 14.0323 0.0000 0.0000 0.0000 0.0000 14.0326 14.0324 0.0000 0.0000 14.0357 0.0000 0.0000 14.0323 14.0329 0.0000 0.0000 0.0000 0.0000 0.0000 14.0323 0.0000 0.0000 0.0000 0.0000 14.0326 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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O Ta O O O O Ta Ta O O O O Ta Ta O O Ta O O Ta Ta O O O O O Ta O O O O Ta O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="39">-0.991548 -0.986692 2.315062 -0.964206 -1.027321 -1.025202 -0.978451 2.324612 2.277024 -0.964369 -1.174739 -0.688445 -1.021906 2.310210 2.286858 -1.021742 -0.972828 2.327106 -1.061361 -1.027308 2.286905 2.315147 -0.986741 -0.962433 -1.022511 -1.025211 -0.978493 2.276979 -0.962569 -1.174686 -1.042451 -1.016129 2.310167 -0.991536 -1.016048 -0.972840 -1.062179 -1.022499 0.112370</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="39">-0.832456 -0.815642 1.844108 -0.872435 -0.868341 -0.857616 -0.884977 1.730193 1.794285 -0.872619 -0.633919 -0.842980 -0.860407 1.845186 1.800598 -0.860235 -0.875577 1.715012 -0.801721 -0.868247 1.800795 1.844170 -0.815722 -0.865671 -0.852262 -0.857608 -0.885003 1.794361 -0.865844 -0.633893 -0.809099 -0.857333 1.845103 -0.832441 -0.857338 -0.875649 -0.809173 -0.852261 0.402658</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="39">-0.831203 -0.817137 1.914054 -0.833225 -0.921720 -0.930715 -0.844044 1.790281 1.873003 -0.838355 -0.712184 -0.823218 -0.912612 1.927612 1.854879 -0.910739 -0.838723 1.798453 -0.920364 -0.917215 1.861932 1.923304 -0.828530 -0.833157 -0.914098 -0.931117 -0.847036 1.868816 -0.837209 -0.712703 -0.890881 -0.897418 1.917254 -0.822907 -0.901923 -0.835401 -0.913151 -0.912538 0.399935</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-102.37008083 -116.38744153 -223.56701473</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">272.04389364</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">676.37560000 -575.90788800 -1021.76703544 457.45173755 -1128.66588093 -1133.82733755</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-287.0208</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">309.5646</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-35.1235</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-316.8345</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-31.8811</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-361.2953</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 17:04:47  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 17:04:47  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 17:04:48  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 17:04:49  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tantalum (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 17:04:50  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 17:04:51  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">Apr01-2021 17:04:52  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-5</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.21959411</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.23487475</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.25449093</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.26406912</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.26956704</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27251594</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27426322</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27575108</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27650385</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27688509</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27703770</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27718678</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27725445</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27730869</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27733227</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27734695</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27735229</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.27735671</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
