<?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">Apr30-2021 14:52:45</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Tantalum (TZP, 4d frozen)</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>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="-1.5939"
                        y3="-0.0036"
                        z3="1.0242"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="-0.0209"
                        y3="2.0688"
                        z3="-0.8362"/>
                  <atom elementType="Ta"
                        id="a3"
                        x3="-0.0124"
                        y3="-2.0870"
                        z3="-0.8282"/>
                  <atom elementType="Ta"
                        id="a4"
                        x3="2.3144"
                        y3="-0.0044"
                        z3="-0.0162"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.7959"
                        y3="1.5865"
                        z3="-0.1274"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.7911"
                        y3="-1.5958"
                        z3="-0.1321"/>
                  <atom elementType="O" id="a7" x3="1.3674" y3="1.6482" z3="0.5027"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.3706"
                        y3="-1.6561"
                        z3="0.5082"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.0504"
                        y3="-0.0024"
                        z3="2.1012"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.3084"
                        y3="1.2777"
                        z3="-2.5937"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.3163"
                        y3="-1.3108"
                        z3="-2.6039"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.7244"
                        y3="-0.0036"
                        z3="-1.9360"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-2.9252"
                        y3="-0.0055"
                        z3="2.1692"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.0174"
                        y3="3.8119"
                        z3="-1.0523"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.0176"
                        y3="-3.8279"
                        z3="-1.0376"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.8312"
                        y3="0.0004"
                        z3="0.8739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
               </bondArray>
               <formula concise="O12Ta4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">915.7844000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.5939,-.0036,1.0242;-.0209,2.0688,-.8362;-.0124,-2.087,-.8282;2.3144,-.0044,-.0162;-1.7959,1.5865,-.1274;-1.7911,-1.5958,-.1321;1.3674,1.6482,.5027;1.3706,-1.6561,.5082;.0504,-.0024,2.1012;.3084,1.2777,-2.5937;.3163,-1.3108,-2.6039;2.7244,-.0036,-1.936;-2.9252,-.0055,2.1692;-.0174,3.8119,-1.0523;-.0176,-3.8279,-1.0376;3.8312,.0004,.8739;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1954" startLine="1952">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1958" startLine="1956">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1967" startLine="1960">
                     <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">Apr30-2021 14:52:40</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">Apr30-2021 14:52:43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </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">-5.46856988</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16068569</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">0.06662574</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">0.16068569</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06662574</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27941407</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">0.08144371</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="-1.603975"
                                 y3="-0.003904"
                                 z3="0.991415"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.013894"
                                 y3="2.151852"
                                 z3="-0.829683"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="-0.005921"
                                 y3="-2.16827"
                                 z3="-0.823179"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.338266"
                                 y3="-0.00402"
                                 z3="-0.081717"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.768225"
                                 y3="1.607519"
                                 z3="-0.117847"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.762744"
                                 y3="-1.615781"
                                 z3="-0.12286"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.412005"
                                 y3="1.662437"
                                 z3="0.414463"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.415304"
                                 y3="-1.670495"
                                 z3="0.419503"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.081272"
                                 y3="-0.002862"
                                 z3="2.080183"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.220552"
                                 y3="1.556393"
                                 z3="-2.566248"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.22857"
                                 y3="-1.590244"
                                 z3="-2.573212"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.893585"
                                 y3="-0.003475"
                                 z3="-1.863893"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-2.964892"
                                 y3="-0.006578"
                                 z3="2.142654"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.031799"
                                 y3="3.936483"
                                 z3="-0.962044"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.031156"
                                 y3="-3.952592"
                                 z3="-0.946716"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.864266"
                                 y3="0.000067"
                                 z3="0.855011"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.604,-.0039,.9914;-.0139,2.1519,-.8297;-.0059,-2.1683,-.8232;2.3383,-.004,-.0817;-1.7682,1.6075,-.1178;-1.7627,-1.6158,-.1229;1.412,1.6624,.4145;1.4153,-1.6705,.4195;-.0813,-.0029,2.0802;.2206,1.5564,-2.5662;.2286,-1.5902,-2.5732;2.8936,-.0035,-1.8639;-2.9649,-.0066,2.1427;-.0318,3.9365,-.962;-.0312,-3.9526,-.9467;3.8643,.0001,.855;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</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">-5.55555466</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08544973</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">0.03474026</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">0.08544973</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03474026</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16225444</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">0.06137610</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="-1.643721"
                                 y3="-0.00475"
                                 z3="1.002654"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.003013"
                                 y3="2.204644"
                                 z3="-0.831134"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.003593"
                                 y3="-2.219575"
                                 z3="-0.827298"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.411191"
                                 y3="-0.004051"
                                 z3="-0.155941"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.724375"
                                 y3="1.611491"
                                 z3="-0.086812"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.718582"
                                 y3="-1.618288"
                                 z3="-0.092776"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.48971"
                                 y3="1.673429"
                                 z3="0.286473"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.492785"
                                 y3="-1.682309"
                                 z3="0.290998"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.243526"
                                 y3="-0.004038"
                                 z3="2.06409"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.147525"
                                 y3="1.615938"
                                 z3="-2.473657"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.15768"
                                 y3="-1.645818"
                                 z3="-2.472817"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.986645"
                                 y3="-0.004924"
                                 z3="-1.812489"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.087496"
                                 y3="-0.008589"
                                 z3="2.090866"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.040093"
                                 y3="4.01658"
                                 z3="-0.915584"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.037587"
                                 y3="-4.031997"
                                 z3="-0.89698"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.917934"
                                 y3="-0.001214"
                                 z3="0.846238"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.6437,-.0047,1.0027;-.003,2.2046,-.8311;.0036,-2.2196,-.8273;2.4112,-.0041,-.1559;-1.7244,1.6115,-.0868;-1.7186,-1.6183,-.0928;1.4897,1.6734,.2865;1.4928,-1.6823,.291;-.2435,-.004,2.0641;.1475,1.6159,-2.4737;.1577,-1.6458,-2.4728;2.9866,-.0049,-1.8125;-3.0875,-.0086,2.0909;-.0401,4.0166,-.9156;-.0376,-4.032,-.897;3.9179,-.0012,.8462;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</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">-5.58436601</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09823616</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">0.03335054</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">0.09823616</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03335054</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07693854</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">0.02763590</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="-1.68128"
                                 y3="-0.0049"
                                 z3="1.009589"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.001359"
                                 y3="2.231047"
                                 z3="-0.810841"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.004727"
                                 y3="-2.245753"
                                 z3="-0.807296"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.441069"
                                 y3="-0.003972"
                                 z3="-0.183821"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.717298"
                                 y3="1.615793"
                                 z3="-0.075778"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.711914"
                                 y3="-1.622083"
                                 z3="-0.08173"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.523746"
                                 y3="1.676846"
                                 z3="0.250821"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.527229"
                                 y3="-1.685609"
                                 z3="0.254863"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.277564"
                                 y3="-0.004261"
                                 z3="2.110611"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.134306"
                                 y3="1.650121"
                                 z3="-2.489859"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.144004"
                                 y3="-1.680238"
                                 z3="-2.490703"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.030536"
                                 y3="-0.005107"
                                 z3="-1.863812"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.164434"
                                 y3="-0.008873"
                                 z3="2.052512"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.037716"
                                 y3="4.047186"
                                 z3="-0.864182"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.034466"
                                 y3="-4.062464"
                                 z3="-0.844185"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.929084"
                                 y3="-0.001203"
                                 z3="0.849642"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.6813,-.0049,1.0096;-.0014,2.231,-.8108;.0047,-2.2458,-.8073;2.4411,-.004,-.1838;-1.7173,1.6158,-.0758;-1.7119,-1.6221,-.0817;1.5237,1.6768,.2508;1.5272,-1.6856,.2549;-.2776,-.0043,2.1106;.1343,1.6501,-2.4899;.144,-1.6802,-2.4907;3.0305,-.0051,-1.8638;-3.1644,-.0089,2.0525;-.0377,4.0472,-.8642;-.0345,-4.0625,-.8442;3.9291,-.0012,.8496;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</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">-5.59656303</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06634946</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">0.01942491</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">0.06634946</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01942491</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18647564</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">0.07344303</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="-1.783163"
                                 y3="-0.005395"
                                 z3="1.031827"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.00294"
                                 y3="2.305785"
                                 z3="-0.769761"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.00758"
                                 y3="-2.319752"
                                 z3="-0.767047"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.535194"
                                 y3="-0.003715"
                                 z3="-0.272865"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.686351"
                                 y3="1.621764"
                                 z3="-0.03915"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.682123"
                                 y3="-1.626682"
                                 z3="-0.045646"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.602017"
                                 y3="1.675007"
                                 z3="0.129638"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.605917"
                                 y3="-1.683489"
                                 z3="0.132207"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.394522"
                                 y3="-0.005534"
                                 z3="2.185143"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.083076"
                                 y3="1.760247"
                                 z3="-2.488435"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.093326"
                                 y3="-1.791299"
                                 z3="-2.490008"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.176804"
                                 y3="-0.005279"
                                 z3="-1.955702"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.35091"
                                 y3="-0.009678"
                                 z3="1.955667"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.029798"
                                 y3="4.124688"
                                 z3="-0.73379"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.024917"
                                 y3="-4.138657"
                                 z3="-0.710891"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.953601"
                                 y3="-0.001482"
                                 z3="0.854641"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.7832,-.0054,1.0318;.0029,2.3058,-.7698;.0076,-2.3198,-.767;2.5352,-.0037,-.2729;-1.6864,1.6218,-.0391;-1.6821,-1.6267,-.0456;1.602,1.675,.1296;1.6059,-1.6835,.1322;-.3945,-.0055,2.1851;.0831,1.7602,-2.4884;.0933,-1.7913,-2.49;3.1768,-.0053,-1.9557;-3.3509,-.0097,1.9557;-.0298,4.1247,-.7338;-.0249,-4.1387,-.7109;3.9536,-.0015,.8546;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.61201183</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03550373</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">0.01234234</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">0.03550373</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01234234</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13234283</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">0.05484647</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="-1.861834"
                                 y3="-0.005677"
                                 z3="1.053948"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.004753"
                                 y3="2.354592"
                                 z3="-0.750799"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.008714"
                                 y3="-2.368121"
                                 z3="-0.748247"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.612653"
                                 y3="-0.003287"
                                 z3="-0.332016"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.659138"
                                 y3="1.619955"
                                 z3="-0.007363"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.655801"
                                 y3="-1.62436"
                                 z3="-0.014537"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.644846"
                                 y3="1.664064"
                                 z3="0.034332"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.648529"
                                 y3="-1.671897"
                                 z3="0.035536"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.508568"
                                 y3="-0.006799"
                                 z3="2.25439"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.038726"
                                 y3="1.856197"
                                 z3="-2.487755"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.048536"
                                 y3="-1.889709"
                                 z3="-2.490539"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.309147"
                                 y3="-0.004587"
                                 z3="-1.999483"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.471585"
                                 y3="-0.009939"
                                 z3="1.896917"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.018753"
                                 y3="4.166495"
                                 z3="-0.649721"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.013356"
                                 y3="-4.178972"
                                 z3="-0.625182"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.981802"
                                 y3="-0.001425"
                                 z3="0.846349"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8618,-.0057,1.0539;.0048,2.3546,-.7508;.0087,-2.3681,-.7482;2.6127,-.0033,-.332;-1.6591,1.62,-.0074;-1.6558,-1.6244,-.0145;1.6448,1.6641,.0343;1.6485,-1.6719,.0355;-.5086,-.0068,2.2544;.0387,1.8562,-2.4878;.0485,-1.8897,-2.4905;3.3091,-.0046,-1.9995;-3.4716,-.0099,1.8969;-.0188,4.1665,-.6497;-.0134,-4.179,-.6252;3.9818,-.0014,.8463;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</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">-5.61910365</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02278528</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">0.00811047</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">0.02278528</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00811047</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13810169</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">0.05436089</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="-1.926567"
                                 y3="-0.00594"
                                 z3="1.081292"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.007383"
                                 y3="2.391689"
                                 z3="-0.748134"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.011128"
                                 y3="-2.405053"
                                 z3="-0.745514"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.690304"
                                 y3="-0.002734"
                                 z3="-0.37553"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.626252"
                                 y3="1.61313"
                                 z3="0.025345"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.623708"
                                 y3="-1.617747"
                                 z3="0.017196"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.674645"
                                 y3="1.645741"
                                 z3="-0.055488"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.677761"
                                 y3="-1.652845"
                                 z3="-0.055928"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.64667"
                                 y3="-0.008211"
                                 z3="2.354616"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.016514"
                                 y3="1.96533"
                                 z3="-2.49985"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.008065"
                                 y3="-2.001965"
                                 z3="-2.502877"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.438706"
                                 y3="-0.002799"
                                 z3="-2.020893"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.570652"
                                 y3="-0.009992"
                                 z3="1.845551"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.001069"
                                 y3="4.19334"
                                 z3="-0.582315"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.003917"
                                 y3="-4.204182"
                                 z3="-0.556431"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.024323"
                                 y3="-0.001232"
                                 z3="0.834793"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.9266,-.0059,1.0813;.0074,2.3917,-.7481;.0111,-2.4051,-.7455;2.6903,-.0027,-.3755;-1.6263,1.6131,.0253;-1.6237,-1.6177,.0172;1.6746,1.6457,-.0555;1.6778,-1.6528,-.0559;-.6467,-.0082,2.3546;-.0165,1.9653,-2.4998;-.0081,-2.002,-2.5029;3.4387,-.0028,-2.0209;-3.5707,-.01,1.8456;-.0011,4.1933,-.5823;.0039,-4.2042,-.5564;4.0243,-.0012,.8348;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</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">-5.62397676</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01453073</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">0.00535565</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">0.01453073</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00535565</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17809215</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">0.06533189</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="-1.963123"
                                 y3="-0.006271"
                                 z3="1.125755"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.011247"
                                 y3="2.420113"
                                 z3="-0.773096"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.015163"
                                 y3="-2.43366"
                                 z3="-0.770335"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.772919"
                                 y3="-0.002023"
                                 z3="-0.405022"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.573449"
                                 y3="1.599543"
                                 z3="0.064564"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.572003"
                                 y3="-1.605007"
                                 z3="0.054825"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.694311"
                                 y3="1.61777"
                                 z3="-0.15314"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.696456"
                                 y3="-1.623734"
                                 z3="-0.155357"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.824762"
                                 y3="-0.010336"
                                 z3="2.516378"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.103577"
                                 y3="2.109971"
                                 z3="-2.537858"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.096954"
                                 y3="-2.149463"
                                 z3="-2.539675"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.567027"
                                 y3="-0.000171"
                                 z3="-2.022796"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.651527"
                                 y3="-0.00982"
                                 z3="1.775486"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.029614"
                                 y3="4.207064"
                                 z3="-0.51609"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.033716"
                                 y3="-4.216271"
                                 z3="-0.488339"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.07361"
                                 y3="-0.001177"
                                 z3="0.84053"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.9631,-.0063,1.1258;.0112,2.4201,-.7731;.0152,-2.4337,-.7703;2.7729,-.002,-.405;-1.5734,1.5995,.0646;-1.572,-1.605,.0548;1.6943,1.6178,-.1531;1.6965,-1.6237,-.1554;-.8248,-.0103,2.5164;-.1036,2.11,-2.5379;-.097,-2.1495,-2.5397;3.567,-.0002,-2.0228;-3.6515,-.0098,1.7755;.0296,4.2071,-.5161;.0337,-4.2163,-.4883;4.0736,-.0012,.8405;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</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">-5.62842633</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01560900</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">0.00507217</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">0.01560900</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00507217</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10038173</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">0.03892130</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="-1.953041"
                                 y3="-0.006438"
                                 z3="1.153494"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.013945"
                                 y3="2.432283"
                                 z3="-0.795258"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.017981"
                                 y3="-2.446165"
                                 z3="-0.792261"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.804491"
                                 y3="-0.001801"
                                 z3="-0.417988"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.533513"
                                 y3="1.591039"
                                 z3="0.086953"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.532741"
                                 y3="-1.596991"
                                 z3="0.076406"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.695211"
                                 y3="1.601759"
                                 z3="-0.203118"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.696915"
                                 y3="-1.607175"
                                 z3="-0.205855"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.911058"
                                 y3="-0.011508"
                                 z3="2.616759"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.162777"
                                 y3="2.202957"
                                 z3="-2.56733"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.155991"
                                 y3="-2.24244"
                                 z3="-2.567759"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.613313"
                                 y3="0.00069"
                                 z3="-2.026616"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.676481"
                                 y3="-0.009591"
                                 z3="1.698043"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.052865"
                                 y3="4.205996"
                                 z3="-0.462194"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.057002"
                                 y3="-4.21457"
                                 z3="-0.433432"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.082549"
                                 y3="-0.001515"
                                 z3="0.855985"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.953,-.0064,1.1535;.0139,2.4323,-.7953;.018,-2.4462,-.7923;2.8045,-.0018,-.418;-1.5335,1.591,.087;-1.5327,-1.597,.0764;1.6952,1.6018,-.2031;1.6969,-1.6072,-.2059;-.9111,-.0115,2.6168;-.1628,2.203,-2.5673;-.156,-2.2424,-2.5678;3.6133,.0007,-2.0266;-3.6765,-.0096,1.698;.0529,4.206,-.4622;.057,-4.2146,-.4334;4.0825,-.0015,.856;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</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">-5.63046493</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01652754</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">0.00567037</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">0.01652754</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00567037</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08711193</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">0.02293725</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="-1.923753"
                                 y3="-0.006458"
                                 z3="1.158528"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.017649"
                                 y3="2.435693"
                                 z3="-0.800286"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.021826"
                                 y3="-2.449904"
                                 z3="-0.796597"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.799088"
                                 y3="-0.001774"
                                 z3="-0.426918"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.509222"
                                 y3="1.588942"
                                 z3="0.097427"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.508408"
                                 y3="-1.594872"
                                 z3="0.086889"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.687893"
                                 y3="1.59715"
                                 z3="-0.216866"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.689757"
                                 y3="-1.602331"
                                 z3="-0.219294"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.933986"
                                 y3="-0.0114"
                                 z3="2.664612"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.188764"
                                 y3="2.250245"
                                 z3="-2.580721"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.1818"
                                 y3="-2.289087"
                                 z3="-2.579926"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.602536"
                                 y3="0.00036"
                                 z3="-2.03992"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.673048"
                                 y3="-0.009608"
                                 z3="1.610931"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.065531"
                                 y3="4.198928"
                                 z3="-0.412095"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.070083"
                                 y3="-4.207631"
                                 z3="-0.384285"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.073288"
                                 y3="-0.001723"
                                 z3="0.854351"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.9238,-.0065,1.1585;.0176,2.4357,-.8003;.0218,-2.4499,-.7966;2.7991,-.0018,-.4269;-1.5092,1.5889,.0974;-1.5084,-1.5949,.0869;1.6879,1.5972,-.2169;1.6898,-1.6023,-.2193;-.934,-.0114,2.6646;-.1888,2.2502,-2.5807;-.1818,-2.2891,-2.5799;3.6025,.0004,-2.0399;-3.673,-.0096,1.6109;.0655,4.1989,-.4121;.0701,-4.2076,-.3843;4.0733,-.0017,.8544;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63154853</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01231244</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">0.00318789</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">0.01231244</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00318789</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08136555</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">0.02849410</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="-1.928956"
                                 y3="-0.006585"
                                 z3="1.153939"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.025404"
                                 y3="2.450053"
                                 z3="-0.788518"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.029581"
                                 y3="-2.464443"
                                 z3="-0.784512"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.810831"
                                 y3="-0.001744"
                                 z3="-0.456548"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.484907"
                                 y3="1.586258"
                                 z3="0.110133"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.48403"
                                 y3="-1.592175"
                                 z3="0.099696"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.69113"
                                 y3="1.586912"
                                 z3="-0.247584"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.692834"
                                 y3="-1.591864"
                                 z3="-0.250181"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.004264"
                                 y3="-0.011326"
                                 z3="2.704193"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.207815"
                                 y3="2.312666"
                                 z3="-2.57265"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.200572"
                                 y3="-2.351558"
                                 z3="-2.570758"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.613966"
                                 y3="0.000135"
                                 z3="-2.071375"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.696245"
                                 y3="-0.009536"
                                 z3="1.529565"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.082195"
                                 y3="4.200337"
                                 z3="-0.346312"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.087368"
                                 y3="-4.208671"
                                 z3="-0.319458"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.08215"
                                 y3="-0.001931"
                                 z3="0.8262"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.929,-.0066,1.1539;.0254,2.4501,-.7885;.0296,-2.4644,-.7845;2.8108,-.0017,-.4565;-1.4849,1.5863,.1101;-1.484,-1.5922,.0997;1.6911,1.5869,-.2476;1.6928,-1.5919,-.2502;-1.0043,-.0113,2.7042;-.2078,2.3127,-2.5726;-.2006,-2.3516,-2.5708;3.614,.0001,-2.0714;-3.6962,-.0095,1.5296;.0822,4.2003,-.3463;.0874,-4.2087,-.3195;4.0822,-.0019,.8262;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63227578</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00719066</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">0.00210329</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">0.00719066</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210329</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10331122</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">0.03844964</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="-1.954676"
                                 y3="-0.006747"
                                 z3="1.131799"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.039208"
                                 y3="2.472781"
                                 z3="-0.757122"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.043423"
                                 y3="-2.487258"
                                 z3="-0.752974"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.823362"
                                 y3="-0.001834"
                                 z3="-0.505128"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.464826"
                                 y3="1.588447"
                                 z3="0.121872"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.463697"
                                 y3="-1.5942"
                                 z3="0.111454"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.703419"
                                 y3="1.579201"
                                 z3="-0.279872"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.704932"
                                 y3="-1.584188"
                                 z3="-0.28258"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.107575"
                                 y3="-0.01118"
                                 z3="2.726366"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.214848"
                                 y3="2.392997"
                                 z3="-2.542055"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.207073"
                                 y3="-2.431728"
                                 z3="-2.539132"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.61729"
                                 y3="-0.000361"
                                 z3="-2.125849"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.736025"
                                 y3="-0.009277"
                                 z3="1.436877"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.105867"
                                 y3="4.208345"
                                 z3="-0.258626"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.112205"
                                 y3="-4.216255"
                                 z3="-0.232832"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.107683"
                                 y3="-0.002213"
                                 z3="0.763633"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.9547,-.0067,1.1318;.0392,2.4728,-.7571;.0434,-2.4873,-.753;2.8234,-.0018,-.5051;-1.4648,1.5884,.1219;-1.4637,-1.5942,.1115;1.7034,1.5792,-.2799;1.7049,-1.5842,-.2826;-1.1076,-.0112,2.7264;-.2148,2.393,-2.5421;-.2071,-2.4317,-2.5391;3.6173,-.0004,-2.1258;-3.736,-.0093,1.4369;.1059,4.2083,-.2586;.1122,-4.2163,-.2328;4.1077,-.0022,.7636;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63305739</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00329644</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">0.00127716</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">0.00329644</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127716</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09890727</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">0.03776420</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="-1.976052"
                                 y3="-0.0069"
                                 z3="1.113985"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.051729"
                                 y3="2.494981"
                                 z3="-0.729485"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.056095"
                                 y3="-2.509587"
                                 z3="-0.725237"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.831882"
                                 y3="-0.001947"
                                 z3="-0.549623"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.447465"
                                 y3="1.592394"
                                 z3="0.133332"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.446089"
                                 y3="-1.598256"
                                 z3="0.122763"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.715818"
                                 y3="1.576559"
                                 z3="-0.307139"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.717164"
                                 y3="-1.581687"
                                 z3="-0.309963"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.20387"
                                 y3="-0.011284"
                                 z3="2.745925"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.223722"
                                 y3="2.478103"
                                 z3="-2.512472"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.215787"
                                 y3="-2.516414"
                                 z3="-2.50868"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.610401"
                                 y3="-0.000526"
                                 z3="-2.178074"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.769143"
                                 y3="-0.009069"
                                 z3="1.337969"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.134155"
                                 y3="4.21278"
                                 z3="-0.173268"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.141348"
                                 y3="-4.220139"
                                 z3="-0.147852"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.132205"
                                 y3="-0.002479"
                                 z3="0.703648"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.9761,-.0069,1.114;.0517,2.495,-.7295;.0561,-2.5096,-.7252;2.8319,-.0019,-.5496;-1.4475,1.5924,.1333;-1.4461,-1.5983,.1228;1.7158,1.5766,-.3071;1.7172,-1.5817,-.31;-1.2039,-.0113,2.7459;-.2237,2.4781,-2.5125;-.2158,-2.5164,-2.5087;3.6104,-.0005,-2.1781;-3.7691,-.0091,1.338;.1342,4.2128,-.1733;.1413,-4.2201,-.1479;4.1322,-.0025,.7036;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63363908</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00343560</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">0.00118542</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">0.00343560</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118542</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14733694</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">0.05678241</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="-2.00694"
                                 y3="-0.007114"
                                 z3="1.088585"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.070451"
                                 y3="2.528376"
                                 z3="-0.691065"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.075112"
                                 y3="-2.54311"
                                 z3="-0.68676"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.840331"
                                 y3="-0.002134"
                                 z3="-0.612516"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.425965"
                                 y3="1.600591"
                                 z3="0.148811"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.424221"
                                 y3="-1.606836"
                                 z3="0.137797"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.735465"
                                 y3="1.578658"
                                 z3="-0.342977"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.736572"
                                 y3="-1.584072"
                                 z3="-0.345942"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.348514"
                                 y3="-0.011875"
                                 z3="2.769278"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.235493"
                                 y3="2.612877"
                                 z3="-2.466595"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.227349"
                                 y3="-2.650203"
                                 z3="-2.461641"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.588219"
                                 y3="-0.000722"
                                 z3="-2.255249"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.810046"
                                 y3="-0.008905"
                                 z3="1.190632"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.181917"
                                 y3="4.213511"
                                 z3="-0.046998"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.19004"
                                 y3="-4.219609"
                                 z3="-0.021376"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.169091"
                                 y3="-0.002901"
                                 z3="0.611847"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.0069,-.0071,1.0886;.0705,2.5284,-.6911;.0751,-2.5431,-.6868;2.8403,-.0021,-.6125;-1.426,1.6006,.1488;-1.4242,-1.6068,.1378;1.7355,1.5787,-.343;1.7366,-1.5841,-.3459;-1.3485,-.0119,2.7693;-.2355,2.6129,-2.4666;-.2273,-2.6502,-2.4616;3.5882,-.0007,-2.2552;-3.81,-.0089,1.1906;.1819,4.2135,-.047;.19,-4.2196,-.0214;4.1691,-.0029,.6118;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63427714</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00418015</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">0.00138084</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">0.00418015</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138084</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15416153</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">0.06226710</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="-2.045281"
                                 y3="-0.007282"
                                 z3="1.052908"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.092551"
                                 y3="2.563682"
                                 z3="-0.644069"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.097692"
                                 y3="-2.578315"
                                 z3="-0.639605"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.841393"
                                 y3="-0.002339"
                                 z3="-0.67968"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.411617"
                                 y3="1.61235"
                                 z3="0.160933"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.409301"
                                 y3="-1.619094"
                                 z3="0.149562"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.760264"
                                 y3="1.589655"
                                 z3="-0.371289"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.761404"
                                 y3="-1.595527"
                                 z3="-0.374251"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.502676"
                                 y3="-0.012463"
                                 z3="2.773973"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.233053"
                                 y3="2.758298"
                                 z3="-2.406907"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.224999"
                                 y3="-2.794754"
                                 z3="-2.400587"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.539114"
                                 y3="-0.000912"
                                 z3="-2.344173"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.849939"
                                 y3="-0.008814"
                                 z3="1.036985"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.236025"
                                 y3="4.208508"
                                 z3="0.089597"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.244704"
                                 y3="-4.213308"
                                 z3="0.114983"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.212388"
                                 y3="-0.003154"
                                 z3="0.497449"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.0453,-.0073,1.0529;.0926,2.5637,-.6441;.0977,-2.5783,-.6396;2.8414,-.0023,-.6797;-1.4116,1.6123,.1609;-1.4093,-1.6191,.1496;1.7603,1.5897,-.3713;1.7614,-1.5955,-.3743;-1.5027,-.0125,2.774;-.2331,2.7583,-2.4069;-.225,-2.7948,-2.4006;3.5391,-.0009,-2.3442;-3.8499,-.0088,1.037;.236,4.2085,.0896;.2447,-4.2133,.115;4.2124,-.0032,.4974;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63490874</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00565707</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">0.00187061</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">0.00565707</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187061</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04753532</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">0.01925972</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="-2.057486"
                                 y3="-0.007252"
                                 z3="1.037788"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.099949"
                                 y3="2.57367"
                                 z3="-0.62677"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.105194"
                                 y3="-2.588165"
                                 z3="-0.622356"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.83983"
                                 y3="-0.002394"
                                 z3="-0.699718"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.404802"
                                 y3="1.612803"
                                 z3="0.163857"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.402473"
                                 y3="-1.61956"
                                 z3="0.152392"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.765704"
                                 y3="1.592533"
                                 z3="-0.379544"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.766968"
                                 y3="-1.598578"
                                 z3="-0.382496"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.544733"
                                 y3="-0.012376"
                                 z3="2.768525"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.227988"
                                 y3="2.799334"
                                 z3="-2.386395"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.21899"
                                 y3="-2.836253"
                                 z3="-2.379726"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.51557"
                                 y3="-0.000952"
                                 z3="-2.373197"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.861617"
                                 y3="-0.008581"
                                 z3="0.98945"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.250499"
                                 y3="4.205013"
                                 z3="0.134336"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.258896"
                                 y3="-4.209604"
                                 z3="0.159084"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.224148"
                                 y3="-0.003108"
                                 z3="0.4606"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.0575,-.0073,1.0378;.0999,2.5737,-.6268;.1052,-2.5882,-.6224;2.8398,-.0024,-.6997;-1.4048,1.6128,.1639;-1.4025,-1.6196,.1524;1.7657,1.5925,-.3795;1.767,-1.5986,-.3825;-1.5447,-.0124,2.7685;-.228,2.7993,-2.3864;-.219,-2.8363,-2.3797;3.5156,-.001,-2.3732;-3.8616,-.0086,.9895;.2505,4.205,.1343;.2589,-4.2096,.1591;4.2241,-.0031,.4606;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63509381</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00383062</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">0.00133077</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">0.00383062</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133077</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14529048</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">0.05722148</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="-2.090335"
                                 y3="-0.007254"
                                 z3="1.000959"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.120805"
                                 y3="2.601004"
                                 z3="-0.583083"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.12616"
                                 y3="-2.615192"
                                 z3="-0.578942"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.837169"
                                 y3="-0.002558"
                                 z3="-0.754929"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.384103"
                                 y3="1.612792"
                                 z3="0.173037"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.381983"
                                 y3="-1.619888"
                                 z3="0.161149"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.782141"
                                 y3="1.6006"
                                 z3="-0.405136"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.78362"
                                 y3="-1.607067"
                                 z3="-0.408313"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.67853"
                                 y3="-0.012565"
                                 z3="2.759401"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.219332"
                                 y3="2.925015"
                                 z3="-2.32646"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.208445"
                                 y3="-2.963073"
                                 z3="-2.318687"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.448399"
                                 y3="-0.000672"
                                 z3="-2.452728"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.888978"
                                 y3="-0.008134"
                                 z3="0.844159"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.294965"
                                 y3="4.185973"
                                 z3="0.265428"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.302709"
                                 y3="-4.189294"
                                 z3="0.289162"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.264407"
                                 y3="-0.003157"
                                 z3="0.350812"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.0903,-.0073,1.001;.1208,2.601,-.5831;.1262,-2.6152,-.5789;2.8372,-.0026,-.7549;-1.3841,1.6128,.173;-1.382,-1.6199,.1611;1.7821,1.6006,-.4051;1.7836,-1.6071,-.4083;-1.6785,-.0126,2.7594;-.2193,2.925,-2.3265;-.2084,-2.9631,-2.3187;3.4484,-.0007,-2.4527;-3.889,-.0081,.8442;.295,4.186,.2654;.3027,-4.1893,.2892;4.2644,-.0032,.3508;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63557487</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00288606</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">0.00104323</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">0.00288606</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104323</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13895452</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">0.05652674</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="-2.119958"
                                 y3="-0.007364"
                                 z3="0.959746"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.142727"
                                 y3="2.623446"
                                 z3="-0.539237"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.148145"
                                 y3="-2.63736"
                                 z3="-0.535466"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.828263"
                                 y3="-0.002813"
                                 z3="-0.805403"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.367562"
                                 y3="1.613117"
                                 z3="0.177743"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.365819"
                                 y3="-1.620776"
                                 z3="0.165229"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.801321"
                                 y3="1.612299"
                                 z3="-0.422318"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.803342"
                                 y3="-1.619504"
                                 z3="-0.425623"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.806553"
                                 y3="-0.013018"
                                 z3="2.738943"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.201858"
                                 y3="3.044716"
                                 z3="-2.261804"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.189373"
                                 y3="-3.083043"
                                 z3="-2.253134"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.360913"
                                 y3="-0.000595"
                                 z3="-2.529084"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.908258"
                                 y3="-0.007811"
                                 z3="0.705205"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.335716"
                                 y3="4.158921"
                                 z3="0.392196"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.342842"
                                 y3="-4.1605"
                                 z3="0.415595"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.304781"
                                 y3="-0.003183"
                                 z3="0.233243"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.12,-.0074,.9597;.1427,2.6234,-.5392;.1481,-2.6374,-.5355;2.8283,-.0028,-.8054;-1.3676,1.6131,.1777;-1.3658,-1.6208,.1652;1.8013,1.6123,-.4223;1.8033,-1.6195,-.4256;-1.8066,-.013,2.7389;-.2019,3.0447,-2.2618;-.1894,-3.083,-2.2531;3.3609,-.0006,-2.5291;-3.9083,-.0078,.7052;.3357,4.1589,.3922;.3428,-4.1605,.4156;4.3048,-.0032,.2332;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63587012</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00279688</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">0.00113393</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">0.00279688</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113393</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03228495</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">0.01239982</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="-2.127273"
                                 y3="-0.007421"
                                 z3="0.949337"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.147183"
                                 y3="2.628676"
                                 z3="-0.527976"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.152637"
                                 y3="-2.642545"
                                 z3="-0.524182"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.828088"
                                 y3="-0.00285"
                                 z3="-0.816637"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.358991"
                                 y3="1.609347"
                                 z3="0.17991"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.357485"
                                 y3="-1.617338"
                                 z3="0.167469"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.802057"
                                 y3="1.611285"
                                 z3="-0.429372"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.804081"
                                 y3="-1.618607"
                                 z3="-0.432701"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.834286"
                                 y3="-0.013244"
                                 z3="2.732009"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.201145"
                                 y3="3.069278"
                                 z3="-2.244901"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.188562"
                                 y3="-3.107433"
                                 z3="-2.235998"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.346306"
                                 y3="-0.000593"
                                 z3="-2.544696"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.912416"
                                 y3="-0.00762"
                                 z3="0.67292"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.343537"
                                 y3="4.15399"
                                 z3="0.419376"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.350764"
                                 y3="-4.155232"
                                 z3="0.442732"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.314175"
                                 y3="-0.003161"
                                 z3="0.208541"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.1273,-.0074,.9493;.1472,2.6287,-.528;.1526,-2.6425,-.5242;2.8281,-.0029,-.8166;-1.359,1.6093,.1799;-1.3575,-1.6173,.1675;1.8021,1.6113,-.4294;1.8041,-1.6186,-.4327;-1.8343,-.0132,2.732;-.2011,3.0693,-2.2449;-.1886,-3.1074,-2.236;3.3463,-.0006,-2.5447;-3.9124,-.0076,.6729;.3435,4.154,.4194;.3508,-4.1552,.4427;4.3142,-.0032,.2085;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63599819</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00251664</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">0.00089767</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">0.00251664</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089767</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05358480</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">0.02036289</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="-2.13743"
                                 y3="-0.007519"
                                 z3="0.934488"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.15478"
                                 y3="2.636183"
                                 z3="-0.51081"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.160419"
                                 y3="-2.64991"
                                 z3="-0.506742"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.825827"
                                 y3="-0.0029"
                                 z3="-0.836908"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.351157"
                                 y3="1.608389"
                                 z3="0.182742"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.349713"
                                 y3="-1.616778"
                                 z3="0.170259"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.807594"
                                 y3="1.612712"
                                 z3="-0.437701"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.809787"
                                 y3="-1.620265"
                                 z3="-0.440866"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.882664"
                                 y3="-0.013618"
                                 z3="2.7228"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.19879"
                                 y3="3.110662"
                                 z3="-2.217292"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.185991"
                                 y3="-3.148021"
                                 z3="-2.207935"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.320137"
                                 y3="-0.000864"
                                 z3="-2.571684"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.916173"
                                 y3="-0.007543"
                                 z3="0.619335"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.359007"
                                 y3="4.1439"
                                 z3="0.462929"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.36612"
                                 y3="-4.144829"
                                 z3="0.486133"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.326918"
                                 y3="-0.00307"
                                 z3="0.167082"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.1374,-.0075,.9345;.1548,2.6362,-.5108;.1604,-2.6499,-.5067;2.8258,-.0029,-.8369;-1.3512,1.6084,.1827;-1.3497,-1.6168,.1703;1.8076,1.6127,-.4377;1.8098,-1.6203,-.4409;-1.8827,-.0136,2.7228;-.1988,3.1107,-2.2173;-.186,-3.148,-2.2079;3.3201,-.0009,-2.5717;-3.9162,-.0075,.6193;.359,4.1439,.4629;.3661,-4.1448,.4861;4.3269,-.0031,.1671;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63617199</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00196969</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">0.00069351</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">0.00196969</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069351</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14982078</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">0.05843674</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="-2.163068"
                                 y3="-0.007876"
                                 z3="0.892646"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.177379"
                                 y3="2.652707"
                                 z3="-0.463419"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.18332"
                                 y3="-2.665821"
                                 z3="-0.458918"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.815028"
                                 y3="-0.00311"
                                 z3="-0.893772"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.337845"
                                 y3="1.610752"
                                 z3="0.187634"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.336404"
                                 y3="-1.620072"
                                 z3="0.174638"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.829575"
                                 y3="1.621056"
                                 z3="-0.454351"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.832462"
                                 y3="-1.629386"
                                 z3="-0.45724"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.0214"
                                 y3="-0.014617"
                                 z3="2.692863"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.184148"
                                 y3="3.225731"
                                 z3="-2.136901"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.171586"
                                 y3="-3.261192"
                                 z3="-2.126246"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.23197"
                                 y3="-0.001678"
                                 z3="-2.648635"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.919546"
                                 y3="-0.007683"
                                 z3="0.469514"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.402458"
                                 y3="4.105825"
                                 z3="0.586541"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.409582"
                                 y3="-4.105266"
                                 z3="0.609398"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.360894"
                                 y3="-0.002839"
                                 z3="0.042079"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.1631,-.0079,.8926;.1774,2.6527,-.4634;.1833,-2.6658,-.4589;2.815,-.0031,-.8938;-1.3378,1.6108,.1876;-1.3364,-1.6201,.1746;1.8296,1.6211,-.4544;1.8325,-1.6294,-.4572;-2.0214,-.0146,2.6929;-.1841,3.2257,-2.1369;-.1716,-3.2612,-2.1262;3.232,-.0017,-2.6486;-3.9195,-.0077,.4695;.4025,4.1058,.5865;.4096,-4.1053,.6094;4.3609,-.0028,.0421;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63651284</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252299</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">0.00093076</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">0.00252299</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093076</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28479635</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">0.11206882</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="-2.208745"
                                 y3="-0.0026"
                                 z3="0.849183"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.186225"
                                 y3="2.667461"
                                 z3="-0.403014"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.240627"
                                 y3="-2.676957"
                                 z3="-0.384983"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.807329"
                                 y3="-0.021478"
                                 z3="-0.985132"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.368638"
                                 y3="1.636706"
                                 z3="0.203758"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.234738"
                                 y3="-1.591346"
                                 z3="0.195463"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.795273"
                                 y3="1.525675"
                                 z3="-0.537922"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.876568"
                                 y3="-1.653436"
                                 z3="-0.471703"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.306197"
                                 y3="0.154833"
                                 z3="2.645596"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.357663"
                                 y3="3.456469"
                                 z3="-1.933177"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.118687"
                                 y3="-3.369378"
                                 z3="-2.013498"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.154095"
                                 y3="-0.028774"
                                 z3="-2.75546"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.889562"
                                 y3="-0.106756"
                                 z3="0.194427"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.656813"
                                 y3="3.962066"
                                 z3="0.766326"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.484198"
                                 y3="-4.051977"
                                 z3="0.76162"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.391771"
                                 y3="-0.003978"
                                 z3="-0.115654"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2087,-.0026,.8492;.1862,2.6675,-.403;.2406,-2.677,-.385;2.8073,-.0215,-.9851;-1.3686,1.6367,.2038;-1.2347,-1.5913,.1955;1.7953,1.5257,-.5379;1.8766,-1.6534,-.4717;-2.3062,.1548,2.6456;-.3577,3.4565,-1.9332;-.1187,-3.3694,-2.0135;3.1541,-.0288,-2.7555;-3.8896,-.1068,.1944;.6568,3.9621,.7663;.4842,-4.052,.7616;4.3918,-.004,-.1157;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63252812</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03819703</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">0.01168975</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">0.03819703</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01168975</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09684269</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">0.02823970</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="-2.204302"
                                 y3="-0.003626"
                                 z3="0.847236"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.194756"
                                 y3="2.672503"
                                 z3="-0.401156"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.23133"
                                 y3="-2.685111"
                                 z3="-0.382015"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.810848"
                                 y3="-0.013999"
                                 z3="-0.99517"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.338082"
                                 y3="1.620865"
                                 z3="0.20307"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.266833"
                                 y3="-1.594412"
                                 z3="0.202456"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.805892"
                                 y3="1.5731"
                                 z3="-0.526316"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.867914"
                                 y3="-1.6422"
                                 z3="-0.485221"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.285725"
                                 y3="0.069196"
                                 z3="2.64973"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.26082"
                                 y3="3.440319"
                                 z3="-1.969492"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.14742"
                                 y3="-3.399365"
                                 z3="-1.999537"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.14925"
                                 y3="-0.022623"
                                 z3="-2.770008"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.890544"
                                 y3="-0.061324"
                                 z3="0.205681"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.565721"
                                 y3="3.98573"
                                 z3="0.779874"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.48074"
                                 y3="-4.049215"
                                 z3="0.779358"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.395945"
                                 y3="0.006693"
                                 z3="-0.12266"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2043,-.0036,.8472;.1948,2.6725,-.4012;.2313,-2.6851,-.382;2.8108,-.014,-.9952;-1.3381,1.6209,.2031;-1.2668,-1.5944,.2025;1.8059,1.5731,-.5263;1.8679,-1.6422,-.4852;-2.2857,.0692,2.6497;-.2608,3.4403,-1.9695;-.1474,-3.3994,-1.9995;3.1492,-.0226,-2.77;-3.8905,-.0613,.2057;.5657,3.9857,.7799;.4807,-4.0492,.7794;4.3959,.0067,-.1227;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63645182</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01165697</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">0.00405863</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">0.01165697</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00405863</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13195891</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">0.04199118</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="-2.211092"
                                 y3="0.020052"
                                 z3="0.805285"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.193147"
                                 y3="2.668343"
                                 z3="-0.366599"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.217282"
                                 y3="-2.687876"
                                 z3="-0.369157"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.80152"
                                 y3="-0.004559"
                                 z3="-0.979295"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.33453"
                                 y3="1.622691"
                                 z3="0.202718"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.209466"
                                 y3="-1.52274"
                                 z3="0.196369"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.766166"
                                 y3="1.543235"
                                 z3="-0.533185"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.853209"
                                 y3="-1.646237"
                                 z3="-0.476078"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.191803"
                                 y3="-0.046748"
                                 z3="2.609903"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.128862"
                                 y3="3.363752"
                                 z3="-2.001077"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.159222"
                                 y3="-3.396337"
                                 z3="-1.986235"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.114398"
                                 y3="-0.014906"
                                 z3="-2.75507"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.928283"
                                 y3="-0.023081"
                                 z3="0.245662"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.475326"
                                 y3="4.031603"
                                 z3="0.785475"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.444899"
                                 y3="-4.062976"
                                 z3="0.782914"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.405982"
                                 y3="0.052316"
                                 z3="-0.145801"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2111,.0201,.8053;.1931,2.6683,-.3666;.2173,-2.6879,-.3692;2.8015,-.0046,-.9793;-1.3345,1.6227,.2027;-1.2095,-1.5227,.1964;1.7662,1.5432,-.5332;1.8532,-1.6462,-.4761;-2.1918,-.0467,2.6099;-.1289,3.3638,-2.0011;-.1592,-3.3963,-1.9862;3.1144,-.0149,-2.7551;-3.9283,-.0231,.2457;.4753,4.0316,.7855;.4449,-4.063,.7829;4.406,.0523,-.1458;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63482497</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02841562</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">0.00781099</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">0.02841562</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00781099</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19560535</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">0.08750377</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="-2.205774"
                                 y3="-0.017495"
                                 z3="0.749626"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.243612"
                                 y3="2.677089"
                                 z3="-0.323352"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.242059"
                                 y3="-2.683832"
                                 z3="-0.299474"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.7596"
                                 y3="0.001079"
                                 z3="-1.053608"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.284758"
                                 y3="1.598459"
                                 z3="0.187144"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.347725"
                                 y3="-1.654631"
                                 z3="0.193726"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.888493"
                                 y3="1.674308"
                                 z3="-0.482495"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.89053"
                                 y3="-1.642169"
                                 z3="-0.485787"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.361412"
                                 y3="-0.060644"
                                 z3="2.55063"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.061177"
                                 y3="3.506904"
                                 z3="-1.898482"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.13205"
                                 y3="-3.507198"
                                 z3="-1.857096"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.943973"
                                 y3="-0.010266"
                                 z3="-2.846145"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.880539"
                                 y3="-0.004178"
                                 z3="0.066174"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.474967"
                                 y3="3.976154"
                                 z3="0.915045"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.518091"
                                 y3="-3.967478"
                                 z3="0.941331"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.420778"
                                 y3="0.010427"
                                 z3="-0.341406"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2058,-.0175,.7496;.2436,2.6771,-.3234;.2421,-2.6838,-.2995;2.7596,.0011,-1.0536;-1.2848,1.5985,.1871;-1.3477,-1.6546,.1937;1.8885,1.6743,-.4825;1.8905,-1.6422,-.4858;-2.3614,-.0606,2.5506;-.0612,3.5069,-1.8985;-.1321,-3.5072,-1.8571;2.944,-.0103,-2.8461;-3.8805,-.0042,.0662;.475,3.9762,.915;.5181,-3.9675,.9413;4.4208,.0104,-.3414;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63586476</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02059837</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">0.00655071</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">0.02059837</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00655071</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20365295</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">0.08443998</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="-2.229141"
                                 y3="0.013231"
                                 z3="0.812671"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.194267"
                                 y3="2.663277"
                                 z3="-0.385237"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.229185"
                                 y3="-2.672087"
                                 z3="-0.387536"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.818722"
                                 y3="-0.027159"
                                 z3="-0.997713"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.363889"
                                 y3="1.642228"
                                 z3="0.201343"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.221977"
                                 y3="-1.536127"
                                 z3="0.190204"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.771068"
                                 y3="1.51021"
                                 z3="-0.555932"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.838751"
                                 y3="-1.629875"
                                 z3="-0.507675"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.270312"
                                 y3="0.05253"
                                 z3="2.606143"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.234509"
                                 y3="3.439544"
                                 z3="-1.947224"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.124076"
                                 y3="-3.445273"
                                 z3="-1.980531"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.147626"
                                 y3="-0.01953"
                                 z3="-2.773368"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.929131"
                                 y3="-0.059178"
                                 z3="0.219267"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.568224"
                                 y3="3.92815"
                                 z3="0.840034"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.512053"
                                 y3="-3.965682"
                                 z3="0.822675"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.401808"
                                 y3="0.00227"
                                 z3="-0.14129"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2291,.0132,.8127;.1943,2.6633,-.3852;.2292,-2.6721,-.3875;2.8187,-.0272,-.9977;-1.3639,1.6422,.2013;-1.222,-1.5361,.1902;1.7711,1.5102,-.5559;1.8388,-1.6299,-.5077;-2.2703,.0525,2.6061;-.2345,3.4395,-1.9472;-.1241,-3.4453,-1.9805;3.1476,-.0195,-2.7734;-3.9291,-.0592,.2193;.5682,3.9282,.84;.5121,-3.9657,.8227;4.4018,.0023,-.1413;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63483569</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02833912</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">0.01031355</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">0.02833912</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01031355</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04331996</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">0.01769216</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="-2.224647"
                                 y3="0.005347"
                                 z3="0.811246"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.202807"
                                 y3="2.669899"
                                 z3="-0.375111"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.230239"
                                 y3="-2.680146"
                                 z3="-0.371483"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.813921"
                                 y3="-0.018924"
                                 z3="-1.011502"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.343001"
                                 y3="1.628914"
                                 z3="0.201234"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.255753"
                                 y3="-1.568372"
                                 z3="0.195477"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.797321"
                                 y3="1.55353"
                                 z3="-0.538818"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.851918"
                                 y3="-1.631711"
                                 z3="-0.504496"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.286738"
                                 y3="0.022506"
                                 z3="2.611314"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.19774"
                                 y3="3.447287"
                                 z3="-1.950414"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.136164"
                                 y3="-3.449288"
                                 z3="-1.963735"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.12556"
                                 y3="-0.019012"
                                 z3="-2.789815"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.920228"
                                 y3="-0.041941"
                                 z3="0.194634"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.53754"
                                 y3="3.960399"
                                 z3="0.839704"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.505624"
                                 y3="-3.988321"
                                 z3="0.83524"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.408011"
                                 y3="0.006363"
                                 z3="-0.167646"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2246,.0053,.8112;.2028,2.6699,-.3751;.2302,-2.6801,-.3715;2.8139,-.0189,-1.0115;-1.343,1.6289,.2012;-1.2558,-1.5684,.1955;1.7973,1.5535,-.5388;1.8519,-1.6317,-.5045;-2.2867,.0225,2.6113;-.1977,3.4473,-1.9504;-.1362,-3.4493,-1.9637;3.1256,-.019,-2.7898;-3.9202,-.0419,.1946;.5375,3.9604,.8397;.5056,-3.9883,.8352;4.408,.0064,-.1676;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63681282</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01379576</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">0.00476653</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">0.01379576</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00476653</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07341766</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">0.03015394</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="-2.225697"
                                 y3="-0.002818"
                                 z3="0.788852"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.219369"
                                 y3="2.677267"
                                 z3="-0.347077"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.2384"
                                 y3="-2.687262"
                                 z3="-0.33801"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.800214"
                                 y3="-0.011665"
                                 z3="-1.041151"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.319486"
                                 y3="1.617082"
                                 z3="0.200763"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.286152"
                                 y3="-1.600356"
                                 z3="0.198909"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.828823"
                                 y3="1.596255"
                                 z3="-0.524653"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.867421"
                                 y3="-1.634176"
                                 z3="-0.505318"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.339408"
                                 y3="-0.005923"
                                 z3="2.591927"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.153653"
                                 y3="3.485738"
                                 z3="-1.918443"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.136853"
                                 y3="-3.486281"
                                 z3="-1.913405"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.063792"
                                 y3="-0.018372"
                                 z3="-2.826856"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.905519"
                                 y3="-0.025104"
                                 z3="0.122548"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.520987"
                                 y3="3.968472"
                                 z3="0.880212"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.515686"
                                 y3="-3.984741"
                                 z3="0.888597"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.420744"
                                 y3="0.008412"
                                 z3="-0.241064"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2257,-.0028,.7889;.2194,2.6773,-.3471;.2384,-2.6873,-.338;2.8002,-.0117,-1.0412;-1.3195,1.6171,.2008;-1.2862,-1.6004,.1989;1.8288,1.5963,-.5247;1.8674,-1.6342,-.5053;-2.3394,-.0059,2.5919;-.1537,3.4857,-1.9184;-.1369,-3.4863,-1.9134;3.0638,-.0184,-2.8269;-3.9055,-.0251,.1225;.521,3.9685,.8802;.5157,-3.9847,.8886;4.4207,.0084,-.2411;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63745080</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180755</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">0.00055735</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">0.00180755</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055735</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15767638</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">0.06467745</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="-2.245479"
                                 y3="-0.003985"
                                 z3="0.730595"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.244915"
                                 y3="2.68634"
                                 z3="-0.291454"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.262899"
                                 y3="-2.693952"
                                 z3="-0.281996"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.776252"
                                 y3="-0.012009"
                                 z3="-1.097613"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.300221"
                                 y3="1.612486"
                                 z3="0.202765"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.275921"
                                 y3="-1.603015"
                                 z3="0.200002"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.846714"
                                 y3="1.606346"
                                 z3="-0.537031"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.879532"
                                 y3="-1.639317"
                                 z3="-0.522436"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.47296"
                                 y3="-0.007564"
                                 z3="2.521712"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.128163"
                                 y3="3.589966"
                                 z3="-1.808958"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.109693"
                                 y3="-3.593969"
                                 z3="-1.802054"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.946118"
                                 y3="-0.018002"
                                 z3="-2.894525"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.882025"
                                 y3="-0.021108"
                                 z3="-0.035128"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.562942"
                                 y3="3.901411"
                                 z3="1.007126"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.564272"
                                 y3="-3.912131"
                                 z3="1.016175"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.439488"
                                 y3="0.005034"
                                 z3="-0.39135"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2455,-.004,.7306;.2449,2.6863,-.2915;.2629,-2.694,-.282;2.7763,-.012,-1.0976;-1.3002,1.6125,.2028;-1.2759,-1.603,.2;1.8467,1.6063,-.537;1.8795,-1.6393,-.5224;-2.473,-.0076,2.5217;-.1282,3.59,-1.809;-.1097,-3.594,-1.8021;2.9461,-.018,-2.8945;-3.882,-.0211,-.0351;.5629,3.9014,1.0071;.5643,-3.9121,1.0162;4.4395,.005,-.3913;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63753760</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00339228</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">0.00108525</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">0.00339228</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108525</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12313763</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">0.05051243</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="-2.227626"
                                 y3="-0.004109"
                                 z3="0.774228"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.225163"
                                 y3="2.678537"
                                 z3="-0.333978"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.243013"
                                 y3="-2.687735"
                                 z3="-0.324705"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.793443"
                                 y3="-0.011136"
                                 z3="-1.052064"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.316224"
                                 y3="1.616691"
                                 z3="0.199585"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.289746"
                                 y3="-1.606272"
                                 z3="0.197331"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.836332"
                                 y3="1.602237"
                                 z3="-0.522369"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.870667"
                                 y3="-1.635046"
                                 z3="-0.50607"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.364777"
                                 y3="-0.007694"
                                 z3="2.575676"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.144875"
                                 y3="3.505462"
                                 z3="-1.896525"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.128591"
                                 y3="-3.507955"
                                 z3="-1.889941"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.031293"
                                 y3="-0.018171"
                                 z3="-2.841378"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.899178"
                                 y3="-0.022156"
                                 z3="0.08801"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.527956"
                                 y3="3.955241"
                                 z3="0.908129"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.525466"
                                 y3="-3.968748"
                                 z3="0.917606"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.426357"
                                 y3="0.007385"
                                 z3="-0.277705"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2276,-.0041,.7742;.2252,2.6785,-.334;.243,-2.6877,-.3247;2.7934,-.0111,-1.0521;-1.3162,1.6167,.1996;-1.2897,-1.6063,.1973;1.8363,1.6022,-.5224;1.8707,-1.635,-.5061;-2.3648,-.0077,2.5757;-.1449,3.5055,-1.8965;-.1286,-3.508,-1.8899;3.0313,-.0182,-2.8414;-3.8992,-.0222,.088;.528,3.9552,.9081;.5255,-3.9687,.9176;4.4264,.0074,-.2777;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63748567</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245306</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">0.00060819</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">0.00245306</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060819</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03121246</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">0.00891399</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="-2.223728"
                                 y3="-0.005256"
                                 z3="0.761812"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.228094"
                                 y3="2.677153"
                                 z3="-0.325369"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.245554"
                                 y3="-2.685986"
                                 z3="-0.315684"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.785089"
                                 y3="-0.010124"
                                 z3="-1.053536"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.317341"
                                 y3="1.618647"
                                 z3="0.19619"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.293466"
                                 y3="-1.612934"
                                 z3="0.19352"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.842295"
                                 y3="1.606148"
                                 z3="-0.515239"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.873829"
                                 y3="-1.637033"
                                 z3="-0.499641"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.369927"
                                 y3="-0.00719"
                                 z3="2.561993"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.137856"
                                 y3="3.509184"
                                 z3="-1.885344"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.120425"
                                 y3="-3.512661"
                                 z3="-1.878606"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.00008"
                                 y3="-0.017691"
                                 z3="-2.845728"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.89228"
                                 y3="-0.020788"
                                 z3="0.069461"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.532255"
                                 y3="3.948143"
                                 z3="0.922122"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.528014"
                                 y3="-3.961081"
                                 z3="0.932053"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.428482"
                                 y3="0.007996"
                                 z3="-0.302173"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2237,-.0053,.7618;.2281,2.6772,-.3254;.2456,-2.686,-.3157;2.7851,-.0101,-1.0535;-1.3173,1.6186,.1962;-1.2935,-1.6129,.1935;1.8423,1.6061,-.5152;1.8738,-1.637,-.4996;-2.3699,-.0072,2.562;-.1379,3.5092,-1.8853;-.1204,-3.5127,-1.8786;3.0001,-.0177,-2.8457;-3.8923,-.0208,.0695;.5323,3.9481,.9221;.528,-3.9611,.9321;4.4285,.008,-.3022;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63742117</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00367621</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">0.00094705</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">0.00367621</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094705</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01241288</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">0.00444068</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="-2.22875"
                                 y3="-0.004377"
                                 z3="0.76527"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.228532"
                                 y3="2.67944"
                                 z3="-0.32499"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.246474"
                                 y3="-2.689343"
                                 z3="-0.316193"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.790185"
                                 y3="-0.009982"
                                 z3="-1.058993"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.315012"
                                 y3="1.61708"
                                 z3="0.199507"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.287177"
                                 y3="-1.607634"
                                 z3="0.196808"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.837396"
                                 y3="1.601374"
                                 z3="-0.523347"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.871621"
                                 y3="-1.63483"
                                 z3="-0.506332"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.38234"
                                 y3="-0.007984"
                                 z3="2.565268"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.140456"
                                 y3="3.516525"
                                 z3="-1.882113"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.125229"
                                 y3="-3.520896"
                                 z3="-1.87557"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.011211"
                                 y3="-0.01777"
                                 z3="-2.850488"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.89421"
                                 y3="-0.020722"
                                 z3="0.064928"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.535573"
                                 y3="3.946383"
                                 z3="0.925833"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.531198"
                                 y3="-3.960238"
                                 z3="0.935706"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.429653"
                                 y3="0.009504"
                                 z3="-0.299465"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2287,-.0044,.7653;.2285,2.6794,-.325;.2465,-2.6893,-.3162;2.7902,-.01,-1.059;-1.315,1.6171,.1995;-1.2872,-1.6076,.1968;1.8374,1.6014,-.5233;1.8716,-1.6348,-.5063;-2.3823,-.008,2.5653;-.1405,3.5165,-1.8821;-.1252,-3.5209,-1.8756;3.0112,-.0178,-2.8505;-3.8942,-.0207,.0649;.5356,3.9464,.9258;.5312,-3.9602,.9357;4.4297,.0095,-.2995;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63750602</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140597</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">0.00035508</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">0.00140597</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035508</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01330141</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">0.00544706</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="-2.23055"
                                 y3="-0.004799"
                                 z3="0.760888"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.230729"
                                 y3="2.680075"
                                 z3="-0.319699"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.248182"
                                 y3="-2.690507"
                                 z3="-0.311328"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.789972"
                                 y3="-0.009335"
                                 z3="-1.064386"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.314152"
                                 y3="1.616963"
                                 z3="0.199875"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.287387"
                                 y3="-1.609279"
                                 z3="0.196786"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.838303"
                                 y3="1.601071"
                                 z3="-0.524353"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.871294"
                                 y3="-1.633294"
                                 z3="-0.507829"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.394746"
                                 y3="-0.008304"
                                 z3="2.560012"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.138227"
                                 y3="3.523956"
                                 z3="-1.873307"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.122938"
                                 y3="-3.530255"
                                 z3="-1.86661"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.002256"
                                 y3="-0.017285"
                                 z3="-2.857017"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.892198"
                                 y3="-0.019061"
                                 z3="0.051627"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.53997"
                                 y3="3.941242"
                                 z3="0.936421"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.535379"
                                 y3="-3.954748"
                                 z3="0.946888"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.432784"
                                 y3="0.010091"
                                 z3="-0.312138"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2306,-.0048,.7609;.2307,2.6801,-.3197;.2482,-2.6905,-.3113;2.79,-.0093,-1.0644;-1.3142,1.617,.1999;-1.2874,-1.6093,.1968;1.8383,1.6011,-.5244;1.8713,-1.6333,-.5078;-2.3947,-.0083,2.56;-.1382,3.524,-1.8733;-.1229,-3.5303,-1.8666;3.0023,-.0173,-2.857;-3.8922,-.0191,.0516;.54,3.9412,.9364;.5354,-3.9547,.9469;4.4328,.0101,-.3121;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63752806</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085147</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">0.00026937</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">0.00085147</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026937</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05524228</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">0.02279741</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="-2.236816"
                                 y3="-0.006494"
                                 z3="0.741151"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.240043"
                                 y3="2.681768"
                                 z3="-0.298119"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.25498"
                                 y3="-2.693797"
                                 z3="-0.290992"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.786478"
                                 y3="-0.007297"
                                 z3="-1.085952"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.310272"
                                 y3="1.616458"
                                 z3="0.200391"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.289847"
                                 y3="-1.616382"
                                 z3="0.195823"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.843601"
                                 y3="1.601407"
                                 z3="-0.526586"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.869984"
                                 y3="-1.627577"
                                 z3="-0.51277"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.442236"
                                 y3="-0.009702"
                                 z3="2.536047"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.127195"
                                 y3="3.554695"
                                 z3="-1.83618"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.1111"
                                 y3="-3.5685"
                                 z3="-1.828382"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.960749"
                                 y3="-0.014724"
                                 z3="-2.882761"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.882749"
                                 y3="-0.012962"
                                 z3="-0.003615"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.556335"
                                 y3="3.918242"
                                 z3="0.98072"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.552833"
                                 y3="-3.929142"
                                 z3="0.993335"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.443881"
                                 y3="0.010539"
                                 z3="-0.36628"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2368,-.0065,.7412;.24,2.6818,-.2981;.255,-2.6938,-.291;2.7865,-.0073,-1.086;-1.3103,1.6165,.2004;-1.2898,-1.6164,.1958;1.8436,1.6014,-.5266;1.87,-1.6276,-.5128;-2.4422,-.0097,2.536;-.1272,3.5547,-1.8362;-.1111,-3.5685,-1.8284;2.9607,-.0147,-2.8828;-3.8827,-.013,-.0036;.5563,3.9182,.9807;.5528,-3.9291,.9933;4.4439,.0105,-.3663;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63757777</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080501</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">0.00028449</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">0.00080501</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028449</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03777738</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">0.01580696</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="-2.241292"
                                 y3="-0.007275"
                                 z3="0.726966"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.24649"
                                 y3="2.682768"
                                 z3="-0.283955"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.259888"
                                 y3="-2.695299"
                                 z3="-0.277156"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.782553"
                                 y3="-0.006564"
                                 z3="-1.100897"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.30682"
                                 y3="1.615709"
                                 z3="0.200456"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.290624"
                                 y3="-1.61959"
                                 z3="0.195162"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.847449"
                                 y3="1.602016"
                                 z3="-0.528411"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.869437"
                                 y3="-1.624542"
                                 z3="-0.516344"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.47352"
                                 y3="-0.010139"
                                 z3="2.518538"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.119343"
                                 y3="3.577725"
                                 z3="-1.809549"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.102331"
                                 y3="-3.59507"
                                 z3="-1.800852"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.931837"
                                 y3="-0.012877"
                                 z3="-2.899976"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.876337"
                                 y3="-0.010506"
                                 z3="-0.041393"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.566752"
                                 y3="3.900872"
                                 z3="1.011507"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.565058"
                                 y3="-3.910027"
                                 z3="1.024946"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.449473"
                                 y3="0.009329"
                                 z3="-0.403214"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2413,-.0073,.727;.2465,2.6828,-.284;.2599,-2.6953,-.2772;2.7826,-.0066,-1.1009;-1.3068,1.6157,.2005;-1.2906,-1.6196,.1952;1.8474,1.602,-.5284;1.8694,-1.6245,-.5163;-2.4735,-.0101,2.5185;-.1193,3.5777,-1.8095;-.1023,-3.5951,-1.8009;2.9318,-.0129,-2.9;-3.8763,-.0105,-.0414;.5668,3.9009,1.0115;.5651,-3.91,1.0249;4.4495,.0093,-.4032;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63759192</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078838</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">0.00028407</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">0.00078838</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028407</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02861822</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">0.01214291</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="-2.244683"
                                 y3="-0.007899"
                                 z3="0.715643"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.251504"
                                 y3="2.683184"
                                 z3="-0.273252"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.263346"
                                 y3="-2.696075"
                                 z3="-0.266572"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.779345"
                                 y3="-0.005977"
                                 z3="-1.112421"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.304247"
                                 y3="1.615064"
                                 z3="0.200023"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.292204"
                                 y3="-1.622374"
                                 z3="0.194116"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.850693"
                                 y3="1.602493"
                                 z3="-0.529108"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.868236"
                                 y3="-1.621416"
                                 z3="-0.518649"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.495922"
                                 y3="-0.010542"
                                 z3="2.504628"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.112314"
                                 y3="3.595298"
                                 z3="-1.789044"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.094481"
                                 y3="-3.615529"
                                 z3="-1.779371"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.909164"
                                 y3="-0.010967"
                                 z3="-2.913023"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.871724"
                                 y3="-0.008826"
                                 z3="-0.069571"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.574055"
                                 y3="3.886919"
                                 z3="1.035063"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.574441"
                                 y3="-3.894395"
                                 z3="1.0492"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.453461"
                                 y3="0.007571"
                                 z3="-0.431832"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2447,-.0079,.7156;.2515,2.6832,-.2733;.2633,-2.6961,-.2666;2.7793,-.006,-1.1124;-1.3042,1.6151,.2;-1.2922,-1.6224,.1941;1.8507,1.6025,-.5291;1.8682,-1.6214,-.5186;-2.4959,-.0105,2.5046;-.1123,3.5953,-1.789;-.0945,-3.6155,-1.7794;2.9092,-.011,-2.913;-3.8717,-.0088,-.0696;.5741,3.8869,1.0351;.5744,-3.8944,1.0492;4.4535,.0076,-.4318;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63759485</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074676</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">0.00028489</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">0.00074676</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028489</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00542256</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">0.00236584</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Ta Ta Ta Ta O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="16">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</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">13980.6168 14134.4414 26167.5594</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">46.319</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">36.890</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">59.333</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">142.542</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">30.606</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">32.383</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">52.920</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">58.881</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">5793.73</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">524.91</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">6379.62</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">0.926695</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="42">-9.748 4.559 9.550 11.658 17.754 36.190 48.646 130.342 140.029 141.009 143.850 147.073 155.469 158.304 159.885 160.913 180.496 210.837 240.935 248.574 256.007 262.862 271.398 281.948 283.316 286.288 325.886 338.239 341.831 360.297 695.663 738.669 739.562 756.723 778.940 779.694 779.902 780.841 862.571 886.437 887.026 908.428</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">Ta Ta Ta Ta O O O O O O O O O O O O</array>
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0.000 -0.017 0.000 -0.036 0.004 0.001 0.036 0.004 -0.030 -0.000 0.019 -0.011 0.015 -0.001 -0.010 -0.015 -0.001 0.017 0.009 0.002 0.017 -0.010 0.002 -0.060 -0.001 0.352 -0.070 0.188 -0.293 -0.069 -0.189 -0.292 0.036 -0.001 -0.350 -0.326 -0.000 -0.146 0.061 0.241 0.247 0.059 -0.241 0.249 0.319 0.002 0.119 0.016 -0.014 -0.009 -0.014 0.020 0.001 -0.012 0.021 0.006 0.017 -0.014 -0.012 0.252 0.271 -0.099 -0.026 0.015 0.006 0.001 -0.016 -0.009 0.272 0.291 -0.091 -0.042 0.003 0.265 0.059 -0.149 0.236 -0.058 -0.164 -0.262 -0.027 0.005 0.311 -0.241 0.002 -0.111 -0.047 -0.193 -0.204 0.053 -0.207 0.219 -0.278 -0.000 -0.107 -0.017 -0.014 0.009 0.013 0.020 -0.006 0.014 0.019 -0.002 -0.017 -0.013 0.012 0.014 0.001 -0.001 -0.256 0.274 0.100 -0.273 0.291 0.091 -0.008 -0.024 0.011 0.044 0.004 -0.277 0.056 -0.155 0.250 -0.056 -0.145 -0.228 0.028 0.003 -0.318 0.252 0.002 0.116 -0.053 -0.198 -0.207 0.044 -0.187 0.199 0.285 0.004 0.109 -0.007 0.000 0.004 0.002 -0.007 0.001 0.002 0.007 0.000 0.004 0.000 -0.004 -0.255 -0.276 0.101 -0.254 0.272 0.100 0.227 -0.242 -0.075 0.221 0.236 -0.074 0.039 0.000 -0.268 -0.049 0.126 -0.207 -0.047 -0.124 -0.201 -0.016 0.001 0.223 0.241 0.000 0.114 0.042 0.164 0.175 0.039 -0.159 0.172 -0.197 -0.002 -0.077</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="42"
                            units="nonsi:cm-1">-9.747571 4.559229 9.550089 11.657862 17.753616 36.189922 48.645825 130.341532 140.029217 141.008846 143.850205 147.072668 155.469147 158.303607 159.885068 160.913276 180.496044 210.837253 240.934562 248.573793 256.007123 262.861613 271.397990 281.947648 283.315835 286.288123 325.885712 338.238783 341.831419 360.297219 695.663053 738.669324 739.562357 756.722511 778.939630 779.693948 779.902237 780.840852 862.571148 886.437447 887.025813 908.428086</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="42"
                            units="nonsi2:1e-40.esu2.cm2">0.000000 0.000000 0.000000 0.000000 0.000000 0.352160 2.688200 34.753040 186.446395 515.977630 99.654997 28.742870 484.450484 146.257000 512.545819 651.490082 72.600263 0.117216 1577.530028 317.962293 179.429459 844.451703 499.018739 1076.804042 946.153242 10.676861 94.916330 800.763433 1065.451734 31.549276 62.121270 17835.970886 17948.886859 174.058372 424.821339 1150.686996 53.921242 9912.696193 15.718574 153.443185 175.929006 7.429635</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="42"
                            units="nonsi2:km.mole-1">0.000000 0.000000 0.000000 0.000000 0.000000 0.003195 0.032778 1.135413 6.544112 18.237080 3.593252 1.059596 18.878682 5.803441 20.540862 26.277119 3.284611 0.006195 95.269702 19.811120 11.513937 55.639095 33.947012 76.099749 67.190891 0.766170 7.753260 67.889984 91.290130 2.849236 10.832217 3302.363599 3327.287958 33.014874 82.944615 224.884456 10.540910 1940.136977 3.398491 34.093671 39.115760 1.691750</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="1"
                               units="nonsi:cm-1">-9.748</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="1"
                               units="nonsi:cm-1">8.195</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="1"
                               units="nonsi:hartree">-0.012</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="1"
                               units="nonsi:hartree">-0.017</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="1"
                               units="nonsi:hartree">-0.035</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="1"
                               units="nonsi2:km.mol-1">1.648</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="1"
                               units="nonsi:hartree">0.00005261</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="1"
                               units="nonsi:hartree">20.700560</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">13980.6168 14134.4414 26167.5594</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">46.319</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">36.890</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">59.333</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">142.542</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">30.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">32.383</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">52.920</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">58.881</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="-2.244683"
                        y3="-0.007899"
                        z3="0.715643"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="0.251504"
                        y3="2.683184"
                        z3="-0.273252"/>
                  <atom elementType="Ta"
                        id="a3"
                        x3="0.263346"
                        y3="-2.696075"
                        z3="-0.266572"/>
                  <atom elementType="Ta"
                        id="a4"
                        x3="2.779345"
                        y3="-0.005977"
                        z3="-1.112421"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.304247"
                        y3="1.615064"
                        z3="0.200023"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.292204"
                        y3="-1.622374"
                        z3="0.194116"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.850693"
                        y3="1.602493"
                        z3="-0.529108"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.868236"
                        y3="-1.621416"
                        z3="-0.518649"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.495922"
                        y3="-0.010542"
                        z3="2.504628"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.112314"
                        y3="3.595298"
                        z3="-1.789044"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.094481"
                        y3="-3.615529"
                        z3="-1.779371"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.909164"
                        y3="-0.010967"
                        z3="-2.913023"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-3.871724"
                        y3="-0.008826"
                        z3="-0.069571"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.574055"
                        y3="3.886919"
                        z3="1.035063"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.574441"
                        y3="-3.894395"
                        z3="1.0492"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.453461"
                        y3="0.007571"
                        z3="-0.431832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
               </bondArray>
               <formula concise="O12Ta4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">915.7844000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/12O.4Ta/rO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nTaTaTaTaOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.2447,-.0079,.7156;.2515,2.6832,-.2733;.2633,-2.6961,-.2666;2.7793,-.006,-1.1124;-1.3042,1.6151,.2;-1.2922,-1.6224,.1941;1.8507,1.6025,-.5291;1.8682,-1.6214,-.5186;-2.4959,-.0105,2.5046;-.1123,3.5953,-1.789;-.0945,-3.6155,-1.7794;2.9092,-.011,-2.913;-3.8717,-.0088,-.0696;.5741,3.8869,1.0351;.5744,-3.8944,1.0492;4.4535,.0076,-.4318;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</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">83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.119 -6.106 -6.055 -6.046 -5.924 -5.821 -5.427 -5.409 -5.406 -5.395 -0.901 -0.553 -0.539 -0.473 -0.231 0.076 0.082 0.131 0.215 0.474</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">0.00000000017876</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00010985101889</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00012996129150</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Ta Ta Ta Ta O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">2.0931 2.0916 2.0918 2.0907 -1.1002 -1.1005 -1.1009 -1.1013 -0.9990 -0.9961 -0.9962 -0.9979 -0.9934 -0.9947 -0.9946 -0.9925</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="16">2.1091 2.1095 2.1097 2.1099 1.9222 1.9221 1.9230 1.9231 1.9400 1.9403 1.9403 1.9402 1.9407 1.9404 1.9405 1.9409</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="16">6.1489 6.1487 6.1484 6.1488 5.1542 5.1547 5.1540 5.1541 5.0331 5.0299 5.0299 5.0317 5.0267 5.0284 5.0281 5.0257</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="16">2.6189 2.6202 2.6202 2.6207 0.0238 0.0237 0.0240 0.0241 0.0259 0.0260 0.0260 0.0260 0.0259 0.0259 0.0259 0.0259</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="16">14.0300 14.0300 14.0300 14.0299 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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">Ta Ta Ta Ta O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="16">2.224481 2.223863 2.223639 2.221826 -1.086555 -1.086979 -1.085527 -1.085454 -1.070064 -1.068161 -1.068167 -1.067536 -1.067918 -1.069115 -1.068787 -1.069546</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="16">1.806861 1.809497 1.809769 1.811210 -0.818507 -0.818017 -0.826105 -0.828630 -0.991965 -0.991112 -0.991208 -0.983177 -0.997074 -0.996327 -0.995656 -0.999559</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="16">1.941564 1.958221 1.958562 1.938736 -0.958201 -0.959495 -0.956517 -0.956820 -0.996516 -0.998632 -0.998723 -0.996032 -0.990477 -0.997646 -0.997184 -0.990840</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.59626051 0.11270517 5.70222555</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">7.32486788</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.87273443 0.03121680 41.45136752 -36.89046627 0.15697192 56.76320070</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-96.6790</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">134.9163</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-29.5405</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-137.8579</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-24.2456</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-153.4068</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr30-2021 14:52:39  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr30-2021 14:52:40  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr30-2021 14:52:43  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr30-2021 14:52:43  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr30-2021 14:52:45  Nodes: 2  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.46856988</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.55555466</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.58436601</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.59656303</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.61201183</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.61910365</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.62397676</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.62842633</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63046493</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63154853</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63227578</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63305739</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63363908</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63427714</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63490874</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63509381</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63557487</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63587012</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63599819</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63617199</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63651284</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63252812</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63645182</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63482497</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63586476</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63483569</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63681282</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63745080</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63753760</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63748567</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63742117</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63750602</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63752806</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63757777</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63759192</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.63759485</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
