<?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">Mar31-2021 17:45:36</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="Ta"
                        id="a1"
                        x3="1.6469"
                        y3="1.6110"
                        z3="3.0689"/>
                  <atom elementType="O" id="a2" x3="2.4393" y3="0.2974" z3="1.7686"/>
                  <atom elementType="O" id="a3" x3="3.9868" y3="1.8532" z3="3.4735"/>
                  <atom elementType="O" id="a4" x3="2.1521" y3="3.0630" z3="1.7753"/>
                  <atom elementType="O" id="a5" x3="1.6861" y3="3.0067" z3="4.5150"/>
                  <atom elementType="O" id="a6" x3="1.9733" y3="0.2439" z3="4.5071"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.1515"
                        y3="1.4248"
                        z3="2.7594"/>
                  <atom elementType="O" id="a8" x3="5.8252" y3="0.6405" z3="5.1708"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="4.4472"
                        y3="0.2039"
                        z3="1.8020"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="4.0997"
                        y3="3.5660"
                        z3="1.8147"/>
                  <atom elementType="Ta"
                        id="a11"
                        x3="3.8800"
                        y3="0.1340"
                        z3="5.1332"/>
                  <atom elementType="Ta"
                        id="a12"
                        x3="6.3348"
                        y3="2.0941"
                        z3="3.8791"/>
                  <atom elementType="Ta"
                        id="a13"
                        x3="3.5315"
                        y3="3.4959"
                        z3="5.1447"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.1805"
                        y3="4.7595"
                        z3="6.4273"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.2760"
                        y3="-0.9137"
                        z3="3.4646"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.7958"
                        y3="-1.1818"
                        z3="6.4085"/>
                  <atom elementType="O"
                        id="a17"
                        x3="8.1333"
                        y3="2.2781"
                        z3="4.1886"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.5407"
                        y3="3.4042"
                        z3="5.1786"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.8012"
                        y3="-1.0577"
                        z3="0.5183"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.4551"
                        y3="1.9077"
                        z3="0.7359"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.2902"
                        y3="0.6976"
                        z3="2.4333"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.7040"
                        y3="4.6142"
                        z3="3.4829"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.1855"
                        y3="4.8838"
                        z3="0.5416"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.0068"
                        y3="3.4582"
                        z3="2.4405"/>
                  <atom elementType="O"
                        id="a25"
                        x3="3.5252"
                        y3="1.7937"
                        z3="6.2116"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2546"
                        y3="5.3165"
                        z3="3.9591"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
               </bondArray>
               <formula concise="HO19Ta6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1389.675999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6469,1.611,3.0689;2.4393,.2974,1.7686;3.9868,1.8532,3.4735;2.1521,3.063,1.7753;1.6861,3.0067,4.515;1.9733,.2439,4.5071;-.1515,1.4248,2.7594;5.8252,.6405,5.1708;4.4472,.2039,1.802;4.0997,3.566,1.8147;3.88,.134,5.1332;6.3348,2.0941,3.8791;3.5315,3.4959,5.1447;3.1805,4.7595,6.4273;4.276,-.9137,3.4646;3.7958,-1.1818,6.4085;8.1333,2.2781,4.1886;5.5407,3.4042,5.1786;4.8012,-1.0577,.5183;4.4551,1.9077,.7359;6.2902,.6976,2.4333;3.704,4.6142,3.4829;4.1855,4.8838,.5416;6.0068,3.4582,2.4405;3.5252,1.7937,6.2116;4.2546,5.3165,3.9591;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2666" startLine="2664">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2670" startLine="2668">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2679" startLine="2672">
                     <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="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">Mar31-2021 17:45:33</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="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">Mar31-2021 17:45:35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar31-2021 17:45:32</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">-9.03224886</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13111467</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">0.03214637</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">0.13111467</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03214637</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07924482</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">0.01329324</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="Ta"
                                 id="a1"
                                 x3="1.647379"
                                 y3="1.607017"
                                 z3="3.072312"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.440273"
                                 y3="0.301472"
                                 z3="1.768416"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.985147"
                                 y3="1.854172"
                                 z3="3.4771"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.161885"
                                 y3="3.074772"
                                 z3="1.791097"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.694771"
                                 y3="3.007618"
                                 z3="4.520154"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.973635"
                                 y3="0.239338"
                                 z3="4.506114"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.145391"
                                 y3="1.428397"
                                 z3="2.762308"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.822909"
                                 y3="0.638358"
                                 z3="5.171714"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.448003"
                                 y3="0.200158"
                                 z3="1.80254"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.102346"
                                 y3="3.554193"
                                 z3="1.806742"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.879959"
                                 y3="0.121697"
                                 z3="5.132198"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.331895"
                                 y3="2.091334"
                                 z3="3.883317"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.527069"
                                 y3="3.474236"
                                 z3="5.167211"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.186902"
                                 y3="4.742322"
                                 z3="6.427735"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.276466"
                                 y3="-0.916848"
                                 z3="3.461677"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.796949"
                                 y3="-1.19366"
                                 z3="6.400091"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.123304"
                                 y3="2.281762"
                                 z3="4.192722"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.526843"
                                 y3="3.408259"
                                 z3="5.180147"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.801788"
                                 y3="-1.054758"
                                 z3="0.520043"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.45598"
                                 y3="1.909233"
                                 z3="0.737018"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.288804"
                                 y3="0.700615"
                                 z3="2.435895"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.700866"
                                 y3="4.656254"
                                 z3="3.487831"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.187188"
                                 y3="4.868021"
                                 z3="0.552113"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.993831"
                                 y3="3.464834"
                                 z3="2.448497"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.521532"
                                 y3="1.780665"
                                 z3="6.218193"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.270072"
                                 y3="5.355276"
                                 z3="3.879809"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6474,1.607,3.0723;2.4403,.3015,1.7684;3.9851,1.8542,3.4771;2.1619,3.0748,1.7911;1.6948,3.0076,4.5202;1.9736,.2393,4.5061;-.1454,1.4284,2.7623;5.8229,.6384,5.1717;4.448,.2002,1.8025;4.1023,3.5542,1.8067;3.88,.1217,5.1322;6.3319,2.0913,3.8833;3.5271,3.4742,5.1672;3.1869,4.7423,6.4277;4.2765,-.9168,3.4617;3.7969,-1.1937,6.4001;8.1233,2.2818,4.1927;5.5268,3.4083,5.1801;4.8018,-1.0548,.52;4.456,1.9092,.737;6.2888,.7006,2.4359;3.7009,4.6563,3.4878;4.1872,4.868,.5521;5.9938,3.4648,2.4485;3.5215,1.7807,6.2182;4.2701,5.3553,3.8798;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</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">-9.04659378</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08644999</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">0.02157201</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">0.08644999</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02157201</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13867573</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">0.02427121</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="Ta"
                                 id="a1"
                                 x3="1.648802"
                                 y3="1.598227"
                                 z3="3.078314"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.442566"
                                 y3="0.310631"
                                 z3="1.766261"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.981454"
                                 y3="1.858274"
                                 z3="3.483491"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.177859"
                                 y3="3.096926"
                                 z3="1.821805"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.710448"
                                 y3="3.012578"
                                 z3="4.525841"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.97413"
                                 y3="0.233548"
                                 z3="4.507001"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.139226"
                                 y3="1.433512"
                                 z3="2.766598"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.817259"
                                 y3="0.637555"
                                 z3="5.175018"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.449864"
                                 y3="0.191743"
                                 z3="1.803043"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.107567"
                                 y3="3.52679"
                                 z3="1.785025"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.880044"
                                 y3="0.098607"
                                 z3="5.130923"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.32516"
                                 y3="2.086648"
                                 z3="3.890162"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.517637"
                                 y3="3.428691"
                                 z3="5.213027"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.191319"
                                 y3="4.714288"
                                 z3="6.444622"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.277404"
                                 y3="-0.922071"
                                 z3="3.457102"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.799855"
                                 y3="-1.219069"
                                 z3="6.387002"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.109089"
                                 y3="2.29103"
                                 z3="4.201239"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.50086"
                                 y3="3.417142"
                                 z3="5.17983"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.804004"
                                 y3="-1.055135"
                                 z3="0.522063"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.458569"
                                 y3="1.909264"
                                 z3="0.731229"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.285782"
                                 y3="0.708784"
                                 z3="2.438195"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.688593"
                                 y3="4.730563"
                                 z3="3.499376"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.19143"
                                 y3="4.84846"
                                 z3="0.552584"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.969611"
                                 y3="3.47968"
                                 z3="2.464937"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.513946"
                                 y3="1.756418"
                                 z3="6.237177"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.316378"
                                 y3="5.421653"
                                 z3="3.741133"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6488,1.5982,3.0783;2.4426,.3106,1.7663;3.9815,1.8583,3.4835;2.1779,3.0969,1.8218;1.7104,3.0126,4.5258;1.9741,.2335,4.507;-.1392,1.4335,2.7666;5.8173,.6376,5.175;4.4499,.1917,1.803;4.1076,3.5268,1.785;3.88,.0986,5.1309;6.3252,2.0866,3.8902;3.5176,3.4287,5.213;3.1913,4.7143,6.4446;4.2774,-.9221,3.4571;3.7999,-1.2191,6.387;8.1091,2.291,4.2012;5.5009,3.4171,5.1798;4.804,-1.0551,.5221;4.4586,1.9093,.7312;6.2858,.7088,2.4382;3.6886,4.7306,3.4994;4.1914,4.8485,.5526;5.9696,3.4797,2.4649;3.5139,1.7564,6.2372;4.3164,5.4217,3.7411;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.06065186</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03372969</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">0.00908523</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">0.03372969</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00908523</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04257431</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">0.00782854</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="Ta"
                                 id="a1"
                                 x3="1.649542"
                                 y3="1.595945"
                                 z3="3.080131"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.443716"
                                 y3="0.31478"
                                 z3="1.765154"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.980102"
                                 y3="1.861177"
                                 z3="3.485463"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.181978"
                                 y3="3.104244"
                                 z3="1.831294"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.714714"
                                 y3="3.015748"
                                 z3="4.526629"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.974549"
                                 y3="0.233497"
                                 z3="4.508204"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.1380"
                                 y3="1.435226"
                                 z3="2.767687"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.81484"
                                 y3="0.638815"
                                 z3="5.176476"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.450592"
                                 y3="0.189122"
                                 z3="1.803178"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.109466"
                                 y3="3.516822"
                                 z3="1.775452"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.88026"
                                 y3="0.091727"
                                 z3="5.130675"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.322537"
                                 y3="2.086138"
                                 z3="3.892037"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.514321"
                                 y3="3.412914"
                                 z3="5.229437"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.190404"
                                 y3="4.704738"
                                 z3="6.456051"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.277643"
                                 y3="-0.922854"
                                 z3="3.455906"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.801324"
                                 y3="-1.227515"
                                 z3="6.382886"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.105168"
                                 y3="2.295051"
                                 z3="4.204058"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.493015"
                                 y3="3.420381"
                                 z3="5.179256"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.804906"
                                 y3="-1.056463"
                                 z3="0.523203"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.459832"
                                 y3="1.908134"
                                 z3="0.726206"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.284386"
                                 y3="0.71288"
                                 z3="2.438077"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.681671"
                                 y3="4.753117"
                                 z3="3.502841"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.193287"
                                 y3="4.843618"
                                 z3="0.547092"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.96213"
                                 y3="3.485736"
                                 z3="2.470686"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.511482"
                                 y3="1.748355"
                                 z3="6.246356"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.336542"
                                 y3="5.433405"
                                 z3="3.698559"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6495,1.5959,3.0801;2.4437,.3148,1.7652;3.9801,1.8612,3.4855;2.182,3.1042,1.8313;1.7147,3.0157,4.5266;1.9745,.2335,4.5082;-.138,1.4352,2.7677;5.8148,.6388,5.1765;4.4506,.1891,1.8032;4.1095,3.5168,1.7755;3.8803,.0917,5.1307;6.3225,2.0861,3.892;3.5143,3.4129,5.2294;3.1904,4.7047,6.4561;4.2776,-.9229,3.4559;3.8013,-1.2275,6.3829;8.1052,2.2951,4.2041;5.493,3.4204,5.1793;4.8049,-1.0565,.5232;4.4598,1.9081,.7262;6.2844,.7129,2.4381;3.6817,4.7531,3.5028;4.1933,4.8436,.5471;5.9621,3.4857,2.4707;3.5115,1.7484,6.2464;4.3365,5.4334,3.6986;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.06277563</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02890968</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">0.00686201</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">0.02890968</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00686201</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03209840</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">0.00732578</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="Ta"
                                 id="a1"
                                 x3="1.650279"
                                 y3="1.594697"
                                 z3="3.081416"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.445184"
                                 y3="0.319584"
                                 z3="1.763708"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.978604"
                                 y3="1.86572"
                                 z3="3.486944"/>
                           <atom elementType="O"
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                                 x3="2.183028"
                                 y3="3.110261"
                                 z3="1.838043"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.716329"
                                 y3="3.020123"
                                 z3="4.52587"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.975235"
                                 y3="0.235685"
                                 z3="4.510331"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.138283"
                                 y3="1.436212"
                                 z3="2.768116"/>
                           <atom elementType="O"
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                                 x3="5.812063"
                                 y3="0.642072"
                                 z3="5.178168"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.451349"
                                 y3="0.187366"
                                 z3="1.803259"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.110867"
                                 y3="3.507598"
                                 z3="1.764254"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.880686"
                                 y3="0.087057"
                                 z3="5.130724"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.319656"
                                 y3="2.08743"
                                 z3="3.893151"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.51083"
                                 y3="3.399068"
                                 z3="5.245123"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.185732"
                                 y3="4.696426"
                                 z3="6.473995"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.277885"
                                 y3="-0.922099"
                                 z3="3.455303"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.803356"
                                 y3="-1.234649"
                                 z3="6.379697"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.102774"
                                 y3="2.300158"
                                 z3="4.206448"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.487485"
                                 y3="3.423682"
                                 z3="5.178417"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.806055"
                                 y3="-1.058911"
                                 z3="0.524774"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.461241"
                                 y3="1.905816"
                                 z3="0.717882"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.282635"
                                 y3="0.718463"
                                 z3="2.436857"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.67169"
                                 y3="4.76745"
                                 z3="3.505239"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.194941"
                                 y3="4.841944"
                                 z3="0.534927"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.956528"
                                 y3="3.492641"
                                 z3="2.475895"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.509282"
                                 y3="1.741502"
                                 z3="6.257994"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.364976"
                                 y3="5.42944"
                                 z3="3.666461"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
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                        </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">-9.06442292</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01758478</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">0.00435464</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">0.01758478</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00435464</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06115411</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">0.01346250</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="Ta"
                                 id="a1"
                                 x3="1.651789"
                                 y3="1.597305"
                                 z3="3.082353"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.44834"
                                 y3="0.329425"
                                 z3="1.761737"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.97613"
                                 y3="1.877755"
                                 z3="3.488395"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.180762"
                                 y3="3.117697"
                                 z3="1.840891"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.715389"
                                 y3="3.029539"
                                 z3="4.52391"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.977359"
                                 y3="0.244856"
                                 z3="4.51475"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.138644"
                                 y3="1.438529"
                                 z3="2.76823"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.806827"
                                 y3="0.652249"
                                 z3="5.180521"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.452514"
                                 y3="0.187566"
                                 z3="1.803652"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.112135"
                                 y3="3.496888"
                                 z3="1.744012"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.88181"
                                 y3="0.085315"
                                 z3="5.131067"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.314382"
                                 y3="2.095364"
                                 z3="3.893489"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.505318"
                                 y3="3.383508"
                                 z3="5.268064"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.17393"
                                 y3="4.679754"
                                 z3="6.508591"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.278383"
                                 y3="-0.91712"
                                 z3="3.455549"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.807369"
                                 y3="-1.241067"
                                 z3="6.37472"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.09903"
                                 y3="2.311535"
                                 z3="4.208532"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.482066"
                                 y3="3.430739"
                                 z3="5.178122"/>
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                                 id="a19"
                                 x3="4.807926"
                                 y3="-1.062807"
                                 z3="0.529941"/>
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                                 id="a20"
                                 x3="4.463066"
                                 y3="1.901552"
                                 z3="0.699964"/>
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                                 id="a21"
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                                 y3="0.731335"
                                 z3="2.433515"/>
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                                 id="a22"
                                 x3="3.653398"
                                 y3="4.77696"
                                 z3="3.506801"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.197011"
                                 y3="4.838736"
                                 z3="0.510141"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.950047"
                                 y3="3.506476"
                                 z3="2.481204"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.505988"
                                 y3="1.73436"
                                 z3="6.279446"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.419347"
                                 y3="5.368286"
                                 z3="3.635401"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6518,1.5973,3.0824;2.4483,.3294,1.7617;3.9761,1.8778,3.4884;2.1808,3.1177,1.8409;1.7154,3.0295,4.5239;1.9774,.2449,4.5148;-.1386,1.4385,2.7682;5.8068,.6522,5.1805;4.4525,.1876,1.8037;4.1121,3.4969,1.744;3.8818,.0853,5.1311;6.3144,2.0954,3.8935;3.5053,3.3835,5.2681;3.1739,4.6798,6.5086;4.2784,-.9171,3.4555;3.8074,-1.2411,6.3747;8.099,2.3115,4.2085;5.4821,3.4307,5.1781;4.8079,-1.0628,.5299;4.4631,1.9016,.7;6.2787,.7313,2.4335;3.6534,4.777,3.5068;4.197,4.8387,.5101;5.95,3.5065,2.4812;3.506,1.7344,6.2794;4.4193,5.3683,3.6354;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.06627224</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01431798</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">0.00353268</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">0.01431798</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00353268</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10651928</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">0.01648672</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="Ta"
                                 id="a1"
                                 x3="1.653105"
                                 y3="1.603861"
                                 z3="3.082023"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.451621"
                                 y3="0.338475"
                                 z3="1.761192"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.973496"
                                 y3="1.89214"
                                 z3="3.488699"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.175569"
                                 y3="3.120887"
                                 z3="1.834647"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.711247"
                                 y3="3.038379"
                                 z3="4.522561"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.980309"
                                 y3="0.256673"
                                 z3="4.518489"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.138186"
                                 y3="1.440578"
                                 z3="2.768162"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.801587"
                                 y3="0.666169"
                                 z3="5.18165"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.453258"
                                 y3="0.19047"
                                 z3="1.804345"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.110979"
                                 y3="3.492263"
                                 z3="1.725068"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.88311"
                                 y3="0.088986"
                                 z3="5.131321"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.308227"
                                 y3="2.109267"
                                 z3="3.892461"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.499499"
                                 y3="3.377425"
                                 z3="5.284861"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.159504"
                                 y3="4.662333"
                                 z3="6.539391"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.279528"
                                 y3="-0.910139"
                                 z3="3.456754"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.811647"
                                 y3="-1.241854"
                                 z3="6.37005"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.093779"
                                 y3="2.326104"
                                 z3="4.207963"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.478418"
                                 y3="3.440589"
                                 z3="5.179307"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.80966"
                                 y3="-1.065821"
                                 z3="0.537205"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.462624"
                                 y3="1.898314"
                                 z3="0.682031"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.273994"
                                 y3="0.746613"
                                 z3="2.430045"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.641774"
                                 y3="4.772822"
                                 z3="3.507245"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.196184"
                                 y3="4.834278"
                                 z3="0.486966"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.944541"
                                 y3="3.521954"
                                 z3="2.481651"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.50218"
                                 y3="1.732203"
                                 z3="6.297908"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.482752"
                                 y3="5.261767"
                                 z3="3.630999"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6531,1.6039,3.082;2.4516,.3385,1.7612;3.9735,1.8921,3.4887;2.1756,3.1209,1.8346;1.7112,3.0384,4.5226;1.9803,.2567,4.5185;-.1382,1.4406,2.7682;5.8016,.6662,5.1817;4.4533,.1905,1.8043;4.111,3.4923,1.7251;3.8831,.089,5.1313;6.3082,2.1093,3.8925;3.4995,3.3774,5.2849;3.1595,4.6623,6.5394;4.2795,-.9101,3.4568;3.8116,-1.2419,6.37;8.0938,2.3261,4.208;5.4784,3.4406,5.1793;4.8097,-1.0658,.5372;4.4626,1.8983,.682;6.274,.7466,2.43;3.6418,4.7728,3.5072;4.1962,4.8343,.487;5.9445,3.522,2.4817;3.5022,1.7322,6.2979;4.4828,5.2618,3.631;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.06757938</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01753388</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">0.00358011</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">0.01753388</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00358011</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15700678</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">0.02215555</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="Ta"
                                 id="a1"
                                 x3="1.65351"
                                 y3="1.614942"
                                 z3="3.079914"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.45415"
                                 y3="0.342285"
                                 z3="1.76404"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.970403"
                                 y3="1.906345"
                                 z3="3.487229"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.16636"
                                 y3="3.116304"
                                 z3="1.815601"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.702265"
                                 y3="3.042657"
                                 z3="4.523209"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.984129"
                                 y3="0.267541"
                                 z3="4.518817"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.136854"
                                 y3="1.440876"
                                 z3="2.76823"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.797227"
                                 y3="0.683895"
                                 z3="5.179885"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.452918"
                                 y3="0.195903"
                                 z3="1.805385"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.104271"
                                 y3="3.497813"
                                 z3="1.710958"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.884247"
                                 y3="0.09863"
                                 z3="5.131031"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.29982"
                                 y3="2.131534"
                                 z3="3.889766"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.491985"
                                 y3="3.387127"
                                 z3="5.289806"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.141451"
                                 y3="4.650876"
                                 z3="6.556117"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.282535"
                                 y3="-0.903586"
                                 z3="3.458843"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.815977"
                                 y3="-1.235723"
                                 z3="6.366611"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.084877"
                                 y3="2.345505"
                                 z3="4.202988"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.47529"
                                 y3="3.456176"
                                 z3="5.182646"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.811329"
                                 y3="-1.067376"
                                 z3="0.545582"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.457168"
                                 y3="1.898542"
                                 z3="0.669758"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.268312"
                                 y3="0.763629"
                                 z3="2.428148"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.657748"
                                 y3="4.748954"
                                 z3="3.509544"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.187151"
                                 y3="4.830341"
                                 z3="0.470828"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.938757"
                                 y3="3.538944"
                                 z3="2.474203"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.496458"
                                 y3="1.737841"
                                 z3="6.305388"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.558922"
                                 y3="5.10476"
                                 z3="3.668473"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6535,1.6149,3.0799;2.4541,.3423,1.764;3.9704,1.9063,3.4872;2.1664,3.1163,1.8156;1.7023,3.0427,4.5232;1.9841,.2675,4.5188;-.1369,1.4409,2.7682;5.7972,.6839,5.1799;4.4529,.1959,1.8054;4.1043,3.4978,1.711;3.8842,.0986,5.131;6.2998,2.1315,3.8898;3.492,3.3871,5.2898;3.1415,4.6509,6.5561;4.2825,-.9036,3.4588;3.816,-1.2357,6.3666;8.0849,2.3455,4.203;5.4753,3.4562,5.1826;4.8113,-1.0674,.5456;4.4572,1.8985,.6698;6.2683,.7636,2.4281;3.6577,4.749,3.5095;4.1872,4.8303,.4708;5.9388,3.5389,2.4742;3.4965,1.7378,6.3054;4.5589,5.1048,3.6685;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</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">-9.06884227</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00822768</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">0.00210047</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">0.00822768</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210047</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08253394</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">0.01213255</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="Ta"
                                 id="a1"
                                 x3="1.653448"
                                 y3="1.620539"
                                 z3="3.078943"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.45507"
                                 y3="0.341427"
                                 z3="1.766627"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.968318"
                                 y3="1.911024"
                                 z3="3.486427"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.161219"
                                 y3="3.115225"
                                 z3="1.807483"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.697264"
                                 y3="3.043821"
                                 z3="4.523558"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.986084"
                                 y3="0.269577"
                                 z3="4.51702"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.136111"
                                 y3="1.440793"
                                 z3="2.768661"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.795272"
                                 y3="0.692835"
                                 z3="5.178308"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.452553"
                                 y3="0.197393"
                                 z3="1.806066"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.098653"
                                 y3="3.50137"
                                 z3="1.70498"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.884583"
                                 y3="0.102007"
                                 z3="5.130515"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.293623"
                                 y3="2.143946"
                                 z3="3.888566"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.486065"
                                 y3="3.39337"
                                 z3="5.290758"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.130635"
                                 y3="4.649966"
                                 z3="6.558907"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.285124"
                                 y3="-0.902899"
                                 z3="3.459633"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.818243"
                                 y3="-1.233201"
                                 z3="6.365552"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.078235"
                                 y3="2.357201"
                                 z3="4.199883"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.471131"
                                 y3="3.46747"
                                 z3="5.183825"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.813173"
                                 y3="-1.067891"
                                 z3="0.548829"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.453853"
                                 y3="1.900224"
                                 z3="0.667934"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.265175"
                                 y3="0.771865"
                                 z3="2.428833"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.68083"
                                 y3="4.736484"
                                 z3="3.513504"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.177659"
                                 y3="4.830533"
                                 z3="0.465119"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.933589"
                                 y3="3.548068"
                                 z3="2.469671"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.493186"
                                 y3="1.741365"
                                 z3="6.30359"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.603531"
                                 y3="5.022226"
                                 z3="3.689803"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6534,1.6205,3.0789;2.4551,.3414,1.7666;3.9683,1.911,3.4864;2.1612,3.1152,1.8075;1.6973,3.0438,4.5236;1.9861,.2696,4.517;-.1361,1.4408,2.7687;5.7953,.6928,5.1783;4.4526,.1974,1.8061;4.0987,3.5014,1.705;3.8846,.102,5.1305;6.2936,2.1439,3.8886;3.4861,3.3934,5.2908;3.1306,4.65,6.5589;4.2851,-.9029,3.4596;3.8182,-1.2332,6.3656;8.0782,2.3572,4.1999;5.4711,3.4675,5.1838;4.8132,-1.0679,.5488;4.4539,1.9002,.6679;6.2652,.7719,2.4288;3.6808,4.7365,3.5135;4.1777,4.8305,.4651;5.9336,3.5481,2.4697;3.4932,1.7414,6.3036;4.6035,5.0222,3.6898;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.06922424</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00811147</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">0.00191323</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">0.00811147</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00191323</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05744240</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">0.00939209</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="Ta"
                                 id="a1"
                                 x3="1.653457"
                                 y3="1.623897"
                                 z3="3.078875"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.455826"
                                 y3="0.339897"
                                 z3="1.768512"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.966178"
                                 y3="1.911761"
                                 z3="3.486206"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.157225"
                                 y3="3.118392"
                                 z3="1.80638"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.693434"
                                 y3="3.045647"
                                 z3="4.523243"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.987454"
                                 y3="0.268054"
                                 z3="4.514694"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.135476"
                                 y3="1.440828"
                                 z3="2.769364"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.793674"
                                 y3="0.698977"
                                 z3="5.177294"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.452451"
                                 y3="0.196475"
                                 z3="1.806748"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.092925"
                                 y3="3.502471"
                                 z3="1.700199"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.884721"
                                 y3="0.101432"
                                 z3="5.129864"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.287019"
                                 y3="2.152751"
                                 z3="3.88821"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.479015"
                                 y3="3.395817"
                                 z3="5.293044"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.119901"
                                 y3="4.652828"
                                 z3="6.559351"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.28795"
                                 y3="-0.905035"
                                 z3="3.459777"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.820319"
                                 y3="-1.233282"
                                 z3="6.36547"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.071485"
                                 y3="2.367276"
                                 z3="4.198221"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.465129"
                                 y3="3.478336"
                                 z3="5.184116"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.815898"
                                 y3="-1.067938"
                                 z3="0.549619"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.452565"
                                 y3="1.902163"
                                 z3="0.669557"/>
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                                 id="a21"
                                 x3="6.262694"
                                 y3="0.777338"
                                 z3="2.430698"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.706875"
                                 y3="4.731591"
                                 z3="3.518848"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.166223"
                                 y3="4.832621"
                                 z3="0.460917"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.927774"
                                 y3="3.554981"
                                 z3="2.466737"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.491367"
                                 y3="1.742672"
                                 z3="6.299508"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.644323"
                                 y3="4.964784"
                                 z3="3.697541"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
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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">-9.06948748</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00653312</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">0.00147783</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">0.00653312</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00147783</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01526403</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">0.00346833</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="Ta"
                                 id="a1"
                                 x3="1.653724"
                                 y3="1.622956"
                                 z3="3.079705"/>
                           <atom elementType="O"
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                                 x3="2.45606"
                                 y3="0.338593"
                                 z3="1.768279"/>
                           <atom elementType="O"
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                                 y3="1.907111"
                                 z3="3.486415"/>
                           <atom elementType="O"
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                                 y3="3.12327"
                                 z3="1.812385"/>
                           <atom elementType="O"
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                                 x3="1.692493"
                                 y3="3.046818"
                                 z3="4.52202"/>
                           <atom elementType="O"
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                                 x3="1.98731"
                                 y3="0.263988"
                                 z3="4.513556"/>
                           <atom elementType="O"
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                                 x3="-0.134945"
                                 y3="1.440349"
                                 z3="2.769819"/>
                           <atom elementType="O"
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                                 x3="5.793635"
                                 y3="0.69808"
                                 z3="5.177218"/>
                           <atom elementType="Ta"
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                                 x3="4.452696"
                                 y3="0.193535"
                                 z3="1.807018"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.089611"
                                 y3="3.501568"
                                 z3="1.700232"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.884633"
                                 y3="0.097504"
                                 z3="5.129461"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.283841"
                                 y3="2.15251"
                                 z3="3.888656"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.474647"
                                 y3="3.394825"
                                 z3="5.293712"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.114389"
                                 y3="4.65829"
                                 z3="6.555629"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.289321"
                                 y3="-0.908962"
                                 z3="3.459292"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.820896"
                                 y3="-1.2350"
                                 z3="6.367261"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.06853"
                                 y3="2.369404"
                                 z3="4.198814"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.461627"
                                 y3="3.480545"
                                 z3="5.18446"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.817902"
                                 y3="-1.067129"
                                 z3="0.546758"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.454208"
                                 y3="1.903198"
                                 z3="0.674248"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.262524"
                                 y3="0.776057"
                                 z3="2.432428"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.719642"
                                 y3="4.73702"
                                 z3="3.521902"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.15801"
                                 y3="4.834935"
                                 z3="0.461141"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.925858"
                                 y3="3.5546"
                                 z3="2.466057"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.492894"
                                 y3="1.74169"
                                 z3="6.294726"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.659587"
                                 y3="4.968981"
                                 z3="3.691807"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
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                        </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">-9.06960864</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00308299</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">0.00093774</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">0.00308299</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093774</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01325173</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">0.00218495</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="Ta"
                                 id="a1"
                                 x3="1.654482"
                                 y3="1.623626"
                                 z3="3.080119"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.456721"
                                 y3="0.339616"
                                 z3="1.76771"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.965078"
                                 y3="1.905735"
                                 z3="3.486329"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.154824"
                                 y3="3.12611"
                                 z3="1.814325"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.691609"
                                 y3="3.048978"
                                 z3="4.521163"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.987592"
                                 y3="0.264065"
                                 z3="4.51385"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.13404"
                                 y3="1.440597"
                                 z3="2.769972"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.793493"
                                 y3="0.698466"
                                 z3="5.177074"/>
                           <atom elementType="Ta"
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                                 x3="4.453144"
                                 y3="0.19256"
                                 z3="1.80727"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.087729"
                                 y3="3.5017"
                                 z3="1.69898"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.885003"
                                 y3="0.096517"
                                 z3="5.129332"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.281887"
                                 y3="2.153623"
                                 z3="3.888582"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.472239"
                                 y3="3.39542"
                                 z3="5.294539"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.110229"
                                 y3="4.659497"
                                 z3="6.55587"/>
                           <atom elementType="O"
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                                 x3="4.289984"
                                 y3="-0.910081"
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                           <atom elementType="O"
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                                 x3="3.821601"
                                 y3="-1.234874"
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                                 x3="8.066753"
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                                 z3="4.198914"/>
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                                 z3="5.185437"/>
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                                 y3="-1.066518"
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                                 id="a20"
                                 x3="4.455417"
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                                 id="a22"
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                                 z3="3.52294"/>
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                                 id="a23"
                                 x3="4.153681"
                                 y3="4.835129"
                                 z3="0.459257"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.925463"
                                 y3="3.555335"
                                 z3="2.465126"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.494181"
                                 y3="1.741925"
                                 z3="6.293959"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.667695"
                                 y3="4.955729"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
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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">-9.06965092</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00338856</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">0.00084289</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">0.00338856</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084289</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01886634</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">0.00289563</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="Ta"
                                 id="a1"
                                 x3="1.656292"
                                 y3="1.624657"
                                 z3="3.08076"/>
                           <atom elementType="O"
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                                 y3="0.342333"
                                 z3="1.766151"/>
                           <atom elementType="O"
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                                 y3="1.903124"
                                 z3="3.485854"/>
                           <atom elementType="O"
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                                 y3="3.129386"
                                 z3="1.816019"/>
                           <atom elementType="O"
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                                 x3="1.690073"
                                 y3="3.052299"
                                 z3="4.520116"/>
                           <atom elementType="O"
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                                 x3="1.988157"
                                 y3="0.265739"
                                 z3="4.515205"/>
                           <atom elementType="O"
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                                 x3="-0.131902"
                                 y3="1.44047"
                                 z3="2.77004"/>
                           <atom elementType="O"
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                                 x3="5.793799"
                                 y3="0.697863"
                                 z3="5.176568"/>
                           <atom elementType="Ta"
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                                 x3="4.454188"
                                 y3="0.191582"
                                 z3="1.807634"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.084877"
                                 y3="3.503201"
                                 z3="1.697801"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.886016"
                                 y3="0.096104"
                                 z3="5.129291"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.279528"
                                 y3="2.154737"
                                 z3="3.888138"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.469171"
                                 y3="3.398364"
                                 z3="5.294369"/>
                           <atom elementType="O"
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                                 x3="3.104426"
                                 y3="4.660286"
                                 z3="6.556054"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.290266"
                                 y3="-0.911265"
                                 z3="3.459223"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.822459"
                                 y3="-1.233267"
                                 z3="6.370475"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.064446"
                                 y3="2.373009"
                                 z3="4.198894"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.460171"
                                 y3="3.480087"
                                 z3="5.187251"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.8203"
                                 y3="-1.065183"
                                 z3="0.54355"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.457304"
                                 y3="1.904385"
                                 z3="0.675631"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.262234"
                                 y3="0.775843"
                                 z3="2.432801"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.726557"
                                 y3="4.740814"
                                 z3="3.523417"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.148034"
                                 y3="4.834175"
                                 z3="0.456485"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.926021"
                                 y3="3.555618"
                                 z3="2.463579"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.496725"
                                 y3="1.743514"
                                 z3="6.293263"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.674848"
                                 y3="4.936862"
                                 z3="3.694428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.06968750</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00189797</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">0.00053161</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">0.00189797</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053161</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01203678</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">0.00169506</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="Ta"
                                 id="a1"
                                 x3="1.657055"
                                 y3="1.623509"
                                 z3="3.081044"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.458023"
                                 y3="0.343035"
                                 z3="1.765301"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.965744"
                                 y3="1.901254"
                                 z3="3.485709"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.153914"
                                 y3="3.129392"
                                 z3="1.817023"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.690579"
                                 y3="3.052151"
                                 z3="4.520134"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.987914"
                                 y3="0.2660"
                                 z3="4.515984"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.131141"
                                 y3="1.43956"
                                 z3="2.769958"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.794376"
                                 y3="0.6956"
                                 z3="5.176494"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.454651"
                                 y3="0.191317"
                                 z3="1.807617"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.084897"
                                 y3="3.503549"
                                 z3="1.69877"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.886373"
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                                 z3="5.12943"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.279975"
                                 y3="2.152959"
                                 z3="3.888102"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.469311"
                                 y3="3.398861"
                                 z3="5.293684"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.105103"
                                 y3="4.660215"
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                           <atom elementType="O"
                                 id="a15"
                                 x3="4.28932"
                                 y3="-0.911691"
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                                 id="a16"
                                 x3="3.822049"
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                                 y3="2.371301"
                                 z3="4.199199"/>
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                                 id="a18"
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                                 y3="-1.064869"
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                                 id="a20"
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                                 id="a22"
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                                 y3="4.742711"
                                 z3="3.522875"/>
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                                 id="a23"
                                 x3="4.148731"
                                 y3="4.833688"
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                                 id="a24"
                                 x3="5.926596"
                                 y3="3.554187"
                                 z3="2.464289"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.497248"
                                 y3="1.743908"
                                 z3="6.293113"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.670124"
                                 y3="4.948899"
                                 z3="3.693028"/>
                        </atomArray>
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                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
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                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
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                        </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">-9.06968797</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00161338</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">0.00043396</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">0.00161338</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043396</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00591458</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">0.00098242</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="Ta"
                                 id="a1"
                                 x3="1.658152"
                                 y3="1.622409"
                                 z3="3.081306"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.458184"
                                 y3="0.343845"
                                 z3="1.764541"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.966198"
                                 y3="1.899614"
                                 z3="3.485475"/>
                           <atom elementType="O"
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                                 x3="2.154543"
                                 y3="3.129423"
                                 z3="1.817446"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.691033"
                                 y3="3.052223"
                                 z3="4.520306"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.987791"
                                 y3="0.26666"
                                 z3="4.516822"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.130088"
                                 y3="1.438369"
                                 z3="2.769918"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.79479"
                                 y3="0.693798"
                                 z3="5.176357"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.455297"
                                 y3="0.191312"
                                 z3="1.807711"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.084671"
                                 y3="3.504053"
                                 z3="1.698924"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.886957"
                                 y3="0.096033"
                                 z3="5.129568"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.279898"
                                 y3="2.152123"
                                 z3="3.887959"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.468978"
                                 y3="3.399604"
                                 z3="5.293645"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.105455"
                                 y3="4.659671"
                                 z3="6.556742"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.288032"
                                 y3="-0.911969"
                                 z3="3.458847"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.821784"
                                 y3="-1.232484"
                                 z3="6.371672"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.064569"
                                 y3="2.370525"
                                 z3="4.199315"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.460415"
                                 y3="3.476048"
                                 z3="5.18667"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.8197"
                                 y3="-1.06479"
                                 z3="0.542338"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.457348"
                                 y3="1.905101"
                                 z3="0.676085"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.263323"
                                 y3="0.772729"
                                 z3="2.432066"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.722387"
                                 y3="4.74405"
                                 z3="3.522743"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.14967"
                                 y3="4.833279"
                                 z3="0.456419"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.926313"
                                 y3="3.553731"
                                 z3="2.465194"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.497098"
                                 y3="1.744566"
                                 z3="6.293276"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.667908"
                                 y3="4.954814"
                                 z3="3.691654"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.06969007</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126858</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">0.00034790</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">0.00126858</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034790</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257679</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">0.00086408</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="Ta"
                                 id="a1"
                                 x3="1.659538"
                                 y3="1.621195"
                                 z3="3.081464"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.458237"
                                 y3="0.344169"
                                 z3="1.764081"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.966422"
                                 y3="1.898015"
                                 z3="3.485087"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.154907"
                                 y3="3.12971"
                                 z3="1.817188"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.691321"
                                 y3="3.052639"
                                 z3="4.520537"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.987713"
                                 y3="0.267238"
                                 z3="4.517383"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.128817"
                                 y3="1.436915"
                                 z3="2.769979"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.794936"
                                 y3="0.692932"
                                 z3="5.176185"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.456098"
                                 y3="0.191612"
                                 z3="1.808012"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.083951"
                                 y3="3.504771"
                                 z3="1.697993"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.887796"
                                 y3="0.09667"
                                 z3="5.129626"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.278943"
                                 y3="2.152753"
                                 z3="3.88769"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.467843"
                                 y3="3.400722"
                                 z3="5.294431"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.105339"
                                 y3="4.659285"
                                 z3="6.559319"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.286348"
                                 y3="-0.912222"
                                 z3="3.458588"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.82189"
                                 y3="-1.231975"
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                           <atom elementType="O"
                                 id="a17"
                                 x3="8.063508"
                                 y3="2.371247"
                                 z3="4.19905"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.459265"
                                 y3="3.475833"
                                 z3="5.186153"/>
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                                 x3="4.819704"
                                 y3="-1.065042"
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                                 id="a20"
                                 x3="4.456419"
                                 y3="1.905809"
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                                 x3="6.263526"
                                 y3="0.772497"
                                 z3="2.431524"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.723873"
                                 y3="4.744143"
                                 z3="3.523415"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.15061"
                                 y3="4.83353"
                                 z3="0.454971"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.924845"
                                 y3="3.554393"
                                 z3="2.465968"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.496009"
                                 y3="1.745384"
                                 z3="6.293351"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.670184"
                                 y3="4.952515"
                                 z3="3.69085"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
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                           <bond atomRefs2="a11 a15" order="S"/>
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                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
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                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                        </bondArray>
                        <formula concise="HO19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6595,1.6212,3.0815;2.4582,.3442,1.7641;3.9664,1.898,3.4851;2.1549,3.1297,1.8172;1.6913,3.0526,4.5205;1.9877,.2672,4.5174;-.1288,1.4369,2.77;5.7949,.6929,5.1762;4.4561,.1916,1.808;4.084,3.5048,1.698;3.8878,.0967,5.1296;6.2789,2.1528,3.8877;3.4678,3.4007,5.2944;3.1053,4.6593,6.5593;4.2863,-.9122,3.4586;3.8219,-1.232,6.3716;8.0635,2.3712,4.199;5.4593,3.4758,5.1862;4.8197,-1.065,.5429;4.4564,1.9058,.6756;6.2635,.7725,2.4315;3.7239,4.7441,3.5234;4.1506,4.8335,.455;5.9248,3.5544,2.466;3.496,1.7454,6.2934;4.6702,4.9525,3.6909;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.06970353</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094049</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">0.00026477</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">0.00094049</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026477</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00350259</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">0.00066450</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">-7</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="26">180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 180.94799600 180.94799600 180.94799600 180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">5468.89</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">441.86</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">6132.08</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.899491</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="72">94.176 100.972 107.101 109.332 109.878 129.052 132.327 147.020 148.978 152.873 154.210 166.563 167.194 172.162 185.336 186.636 188.661 189.803 193.640 195.044 195.877 196.387 198.395 205.570 206.710 207.726 208.366 229.162 232.262 277.834 293.460 294.174 318.529 346.999 352.687 366.266 370.199 374.167 375.685 386.264 410.064 431.264 442.245 443.560 447.941 464.417 465.855 468.658 486.302 490.084 491.284 498.878 506.194 506.527 507.256 521.604 546.994 550.874 639.785 657.488 671.345 686.448 700.734 701.711 792.367 793.581 794.349 799.170 799.995 820.289 883.209 3552.711</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H</array>
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-0.001 0.009 -0.019 -0.005 -0.000 0.001 0.001 -0.002 0.011 0.004 0.001 0.001 -0.001 0.010 0.002 -0.055 0.002 -0.007 0.011 -0.007 0.019 -0.007 0.000 -0.011 0.003 -0.167 -0.028 0.983 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.059 0.014 0.010 0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 0.000 -0.954 -0.240 -0.170</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="72"
                            units="nonsi:cm-1">94.175820 100.971564 107.100787 109.331891 109.878032 129.051592 132.326512 147.019875 148.978499 152.873143 154.210349 166.562903 167.193530 172.161723 185.336203 186.636396 188.660618 189.803173 193.639762 195.044072 195.877135 196.386926 198.395401 205.569604 206.710478 207.725884 208.365968 229.161933 232.261544 277.833916 293.460318 294.174428 318.528684 346.999337 352.686891 366.265949 370.198612 374.167257 375.685255 386.264293 410.063590 431.264479 442.244573 443.560364 447.940780 464.416951 465.854754 468.657959 486.302138 490.084257 491.284244 498.878120 506.193858 506.526513 507.255537 521.603759 546.994150 550.873549 639.784684 657.487852 671.345473 686.447688 700.733694 701.710566 792.367059 793.580609 794.349386 799.170398 799.994989 820.288593 883.208974 3552.710628</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="72"
                            units="nonsi2:1e-40.esu2.cm2">0.030101 9.077046 0.318931 7.653599 0.047630 264.971131 326.461275 212.485431 38.884851 3.281613 26.669001 87.391926 6.933135 66.312090 72.903614 312.038469 269.003139 57.622254 142.282670 442.348193 234.558755 519.803654 11.858507 87.654723 12.781936 318.093331 182.655358 445.766602 5.081051 1812.350097 745.948926 100.124323 8811.073322 2484.468415 12545.130718 2496.115550 1927.893508 5070.295702 599.156164 11291.545000 189.982121 19.758710 96.495509 95.761699 1.073044 8.506486 67.797760 45.595426 17.926201 2278.783244 1809.099637 637.870077 1071.035661 857.661627 270.425882 1603.811127 49.585647 907.785163 12754.675980 18624.100284 17156.428996 5287.327634 2901.417457 232.956806 1545.913548 32.064359 2355.594504 506.581800 1624.148169 2.048165 814.021977 52.741791</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="72"
                            units="nonsi2:km.mole-1">0.000711 0.229732 0.008562 0.209745 0.001312 8.571168 10.828208 7.830388 1.452052 0.125747 1.030857 3.648612 0.290554 2.861590 3.386783 14.597637 12.720866 2.741396 6.905969 21.625944 11.516313 25.587625 0.589712 4.516607 0.662273 16.562399 9.539756 25.605194 0.295807 126.213388 54.870200 7.382825 703.485958 216.092750 1109.028173 229.160257 178.894050 475.529143 56.421191 1093.241233 19.527292 2.135897 10.696647 10.646887 0.120480 0.990231 7.916696 5.356182 2.185106 279.931544 222.778560 79.763602 135.893559 108.892065 34.383741 209.687241 6.798557 125.346748 2045.414544 3069.312475 2887.028243 909.749320 509.613930 40.974295 307.036273 6.378105 469.018709 101.476865 325.679921 0.421124 180.209497 46.966996</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">21961.1397 22788.1697 22929.9319</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">47.565</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">37.682</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">102.272</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">187.518</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">61.026</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">62.803</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">104.777</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">110.739</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="1.659538"
                        y3="1.621195"
                        z3="3.081464"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.458237"
                        y3="0.344169"
                        z3="1.764081"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.966422"
                        y3="1.898015"
                        z3="3.485087"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.154907"
                        y3="3.12971"
                        z3="1.817188"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.691321"
                        y3="3.052639"
                        z3="4.520537"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.987713"
                        y3="0.267238"
                        z3="4.517383"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.128817"
                        y3="1.436915"
                        z3="2.769979"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.794936"
                        y3="0.692932"
                        z3="5.176185"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="4.456098"
                        y3="0.191612"
                        z3="1.808012"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="4.083951"
                        y3="3.504771"
                        z3="1.697993"/>
                  <atom elementType="Ta"
                        id="a11"
                        x3="3.887796"
                        y3="0.09667"
                        z3="5.129626"/>
                  <atom elementType="Ta"
                        id="a12"
                        x3="6.278943"
                        y3="2.152753"
                        z3="3.88769"/>
                  <atom elementType="Ta"
                        id="a13"
                        x3="3.467843"
                        y3="3.400722"
                        z3="5.294431"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.105339"
                        y3="4.659285"
                        z3="6.559319"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.286348"
                        y3="-0.912222"
                        z3="3.458588"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.82189"
                        y3="-1.231975"
                        z3="6.371614"/>
                  <atom elementType="O"
                        id="a17"
                        x3="8.063508"
                        y3="2.371247"
                        z3="4.19905"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.459265"
                        y3="3.475833"
                        z3="5.186153"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.819704"
                        y3="-1.065042"
                        z3="0.542891"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.456419"
                        y3="1.905809"
                        z3="0.675646"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.263526"
                        y3="0.772497"
                        z3="2.431524"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.723873"
                        y3="4.744143"
                        z3="3.523415"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.15061"
                        y3="4.83353"
                        z3="0.454971"/>
                  <atom elementType="O"
                        id="a24"
                        x3="5.924845"
                        y3="3.554393"
                        z3="2.465968"/>
                  <atom elementType="O"
                        id="a25"
                        x3="3.496009"
                        y3="1.745384"
                        z3="6.293351"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.670184"
                        y3="4.952515"
                        z3="3.69085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
               </bondArray>
               <formula concise="HO19Ta6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1389.675999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/HO.18O.6Ta/h1H;;;;;;;;;;;;;;;;;;;;;;;;/rHO18Ta6.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;/h7H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22;2;3;4;5;6;7;8;14;15;16;17;18;19;20;21;23;24;25;1;9;10;11;12;13/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:26nTaOO0OOOO1OTaTaTaTaTaO1OO1O1OO1OOO3O1OOH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s22;/rC:1.6595,1.6212,3.0815;2.4582,.3442,1.7641;3.9664,1.898,3.4851;2.1549,3.1297,1.8172;1.6913,3.0526,4.5205;1.9877,.2672,4.5174;-.1288,1.4369,2.77;5.7949,.6929,5.1762;4.4561,.1916,1.808;4.084,3.5048,1.698;3.8878,.0967,5.1296;6.2789,2.1528,3.8877;3.4678,3.4007,5.2944;3.1053,4.6593,6.5593;4.2863,-.9122,3.4586;3.8219,-1.232,6.3716;8.0635,2.3712,4.199;5.4593,3.4758,5.1862;4.8197,-1.065,.5429;4.4564,1.9058,.6756;6.2635,.7725,2.4315;3.7239,4.7441,3.5234;4.1506,4.8335,.455;5.9248,3.5544,2.466;3.496,1.7454,6.2934;4.6702,4.9525,3.6909;/R:/0/N:14,23,7,17,16,19,22,5,18,25,4,24,6,8,20,2,21,15,13,10,1,12,11,9;3/E:(1,2)(3,4)(5,6)(8,9,11,12)(10,15)(13,14,16,17)(19,20)(21,22)(23,24);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3;</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">133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</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">-4.992 -4.944 -4.850 -4.840 -4.760 -4.717 -4.695 -4.563 -4.367 -4.292 0.034 0.129 0.213 0.430 0.590 0.614 0.629 0.675 0.809 0.912</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">0.00000000028123</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00018174202485</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00014176193588</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">2.0752 -1.0511 -1.2111 -1.0569 -1.0569 -1.0513 -1.0073 -1.0511 2.0584 2.0905 2.0582 2.0685 2.0899 -1.0013 -1.0477 -1.0018 -1.0078 -1.0679 -1.0017 -1.0405 -1.0511 -0.9259 -1.0013 -1.0681 -1.0404 0.3005</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="26">2.1319 1.9253 1.9122 1.9258 1.9258 1.9253 1.9298 1.9252 2.1359 2.1351 2.1359 2.1349 2.1353 1.9310 1.9260 1.9313 1.9298 1.9250 1.9313 1.9275 1.9251 1.8851 1.9311 1.9250 1.9276 0.5844</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="26">6.1065 5.1012 5.2752 5.1064 5.1065 5.1014 5.0549 5.1013 6.1103 6.0962 6.1102 6.1088 6.0963 5.0472 5.0962 5.0473 5.0554 5.1182 5.0473 5.0866 5.1015 5.0083 5.0472 5.1185 5.0865 0.1152</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="26">2.6512 0.0246 0.0237 0.0247 0.0247 0.0246 0.0226 0.0245 2.6608 2.6439 2.6610 2.6528 2.6442 0.0231 0.0255 0.0231 0.0226 0.0246 0.0231 0.0264 0.0245 0.0325 0.0231 0.0246 0.0263 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="26">14.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0346 14.0343 14.0347 14.0350 14.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="26">2.308044 -1.112366 -1.194635 -1.105984 -1.106142 -1.112333 -1.129841 -1.112783 2.297922 2.292778 2.297920 2.306365 2.292594 -1.118615 -1.103824 -1.119698 -1.130876 -1.095889 -1.119588 -1.096237 -1.112874 -0.724109 -1.118485 -1.095820 -1.096271 0.010747</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="26">1.826138 -0.961128 -0.436197 -0.951780 -0.952129 -0.961095 -1.081866 -0.965418 1.825820 1.829621 1.825791 1.814853 1.829574 -1.054863 -0.949594 -1.067461 -1.085651 -0.939390 -1.067310 -0.950391 -0.965606 -0.904811 -1.054687 -0.939586 -0.950747 0.287912</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="26">1.910976 -1.026116 -0.613845 -1.006429 -1.001481 -1.026885 -1.030146 -1.024235 1.931248 1.888727 1.929502 1.902046 1.892812 -1.027036 -0.998778 -1.022077 -1.029228 -1.018159 -1.022650 -0.991599 -1.024862 -0.887981 -1.025886 -1.012288 -0.992539 0.326911</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-132.91159172 -59.81557063 -116.97109815</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">186.88400549</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-202.40687135 -260.49366888 -514.90955413 276.35812927 -231.09215752 -73.95125793</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-171.3761</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">210.3557</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">16.3713</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-229.8975</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-72.2525</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-246.7992</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 17:45:31  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 17:45:32  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 17:45:32  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 17:45:33  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">Mar31-2021 17:45:34  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 17:45:35  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">Mar31-2021 17:45:36  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-7</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.03224886</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.04659378</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06065186</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06277563</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06442292</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06627224</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06757938</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06884227</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06922424</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06948748</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06960864</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06965092</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06968750</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06968797</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06969007</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.06970353</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
