<?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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun19-2024 16:35:33</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Arsenic (TZP, 3p frozen)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="178" startLine="176">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="181" startLine="180">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="189" startLine="183">
                     <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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1.01</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.04</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">2.86</scalar>
               </property>
            </propertyList>
            <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="10">1 2 3 1 2 3 1 2 3 4</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="10">2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="10"
                            units="nonsi:electronvolt">-14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="10">S S S P P P D D D D</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="10">D S P P S D P S D D</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 1 1 2 2 2 3 3 3 4</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="10">10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="10"
                            units="nonsi:electronvolt">-40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918</array>
                  </list>
               </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="1">1</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="1">As</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">2.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">3.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">10.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:33  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
               </module>
            </module>
         </module>
      </module>
      <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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun19-2024 16:35:39</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Arsenic (TZP, 3p frozen)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1043" startLine="1041">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1046" startLine="1045">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1054" startLine="1048">
                     <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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1.79</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.06</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">3.43</scalar>
               </property>
            </propertyList>
            <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="16">1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="16">2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="16"
                            units="nonsi:electronvolt">-72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="16">S S S S S S P P P P D D D F F F</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="16">S P F S D P S D S P D F S P F S</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="16">2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="16"
                            units="nonsi:electronvolt">-72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951</array>
                  </list>
               </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="1">1</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="1">Ta</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">-0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">4.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">6.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">3.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">14.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:33  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:39  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tantalum (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
               </module>
            </module>
         </module>
      </module>
      <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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun19-2024 16:35:46</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Arsenic (TZP, 3p frozen)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2109" startLine="2107">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2112" startLine="2111">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2120" startLine="2114">
                     <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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1.79</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.06</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">2.82</scalar>
               </property>
            </propertyList>
            <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="16">1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="16">2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="16"
                            units="nonsi:electronvolt">-78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="16">S S S S S S P P P P D D D F F F</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="16">S P F S D P S D S P D F S P F S</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="16">2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="16"
                            units="nonsi:electronvolt">-78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143</array>
                  </list>
               </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="1">1</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="1">W</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">-0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">4.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">6.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">4.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">14.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:33  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:39  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tantalum (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:46  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:49  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
               </module>
            </module>
         </module>
      </module>
      <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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun19-2024 16:35:52</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Arsenic (TZP, 3p frozen)</scalar>
               </parameter>
               <parameter dictRef="cc:nodeName">
                  <array dataType="xsd:string" size="5">c11-14 c11-14 c11-14 c11-14 c11-14</array>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3179" startLine="3177">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3182" startLine="3181">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3190" startLine="3184">
                     <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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">0.69</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.03</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1.44</scalar>
               </property>
            </propertyList>
            <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="7">1 2 3 1 2 3 1</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="7">2.000 0.000 0.000 4.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="7"
                            units="nonsi:electronvolt">-24.020 24.654 804.880 -9.089 9.585 104.336 29.005</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="7">S S S P P P D</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="7">S P P S D P S</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 1 2 2 1 3 3</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="7">2.00 4.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="7"
                            units="nonsi:electronvolt">-24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804</array>
                  </list>
               </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="1">1</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="1">O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">-0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">2.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">4.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:33  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:39  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tantalum (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:46  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:49  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:52  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:53  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>
               </module>
            </module>
         </module>
      </module>
      <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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun19-2024 16:35:57</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Arsenic (TZP, 3p 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>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.3">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1771"
                        y3="1.9918"
                        z3="2.0965"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="0.6564"
                        y3="-2.7650"
                        z3="-0.4913"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.7615"
                        y3="1.6688"
                        z3="-0.3080"/>
                  <atom elementType="Ta"
                        id="a4"
                        x3="0.8399"
                        y3="2.3311"
                        z3="-0.7340"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.2480"
                        y3="-3.0799"
                        z3="1.4874"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.4101"
                        y3="-0.3826"
                        z3="1.2327"/>
                  <atom elementType="O" id="a7" x3="1.2923" y3="4.1226" z3="0.2396"/>
                  <atom elementType="Ta"
                        id="a8"
                        x3="-2.2671"
                        y3="-1.2489"
                        z3="-0.4792"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.1383"
                        y3="3.5479"
                        z3="-0.0355"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="-2.5423"
                        y3="2.1763"
                        z3="0.0253"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.2773"
                        y3="-0.7500"
                        z3="1.3056"/>
                  <atom elementType="W"
                        id="a12"
                        x3="2.7378"
                        y3="-0.3770"
                        z3="-0.6790"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.3324"
                        y3="-3.0235"
                        z3="0.0529"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.7918"
                        y3="-4.8288"
                        z3="-0.7863"/>
                  <atom elementType="As"
                        id="a15"
                        x3="0.1018"
                        y3="-0.0539"
                        z3="1.0497"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.0620"
                        y3="3.1051"
                        z3="-1.1621"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-3.3035"
                        y3="0.4968"
                        z3="-1.0065"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.6581"
                        y3="-0.6421"
                        z3="-0.2993"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.9258"
                        y3="-1.8336"
                        z3="0.6486"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-3.0801"
                        y3="-2.1656"
                        z3="-2.1728"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.6598"
                        y3="-2.4447"
                        z3="-1.0217"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.5089"
                        y3="3.1413"
                        z3="-2.5395"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.8447"
                        y3="-0.6104"
                        z3="2.2391"/>
                  <atom elementType="O"
                        id="a24"
                        x3="4.7703"
                        y3="-0.2644"
                        z3="-1.1622"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.2253"
                        y3="1.4985"
                        z3="1.0950"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="AsO19Ta4W"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1286.541799999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.1771,1.9918,2.0965;.6564,-2.765,-.4913;2.7615,1.6688,-.308;.8399,2.3311,-.734;1.248,-3.0799,1.4874;-1.4101,-.3826,1.2327;1.2923,4.1226,.2396;-2.2671,-1.2489,-.4792;-4.1383,3.5479,-.0355;-2.5423,2.1763,.0253;3.2773,-.75,1.3056;2.7378,-.377,-.679;-1.3324,-3.0235,.0529;.7918,-4.8288,-.7863;.1018,-.0539,1.0497;-1.062,3.1051,-1.1621;-3.3035,.4968,-1.0065;.6581,-.6421,-.2993;-3.9258,-1.8336,.6486;-3.0801,-2.1656,-2.1728;2.6598,-2.4447,-1.0217;1.5089,3.1413,-2.5395;.8447,-.6104,2.2391;4.7703,-.2644,-1.1622;.2253,1.4985,1.095;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="4008" startLine="4006">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="4012" startLine="4010">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="4021" startLine="4014">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019.304</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun19-2024 16:35:53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Ta" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Ta</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019.304</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun19-2024 16:35:42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">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="W" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.W</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019.304</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun19-2024 16:35:49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Tungsten</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="As" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.As</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019.304</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun19-2024 16:35:36</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">Arsenic</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3p</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">-7.59729569</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.44130686</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">0.15867304</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">0.44130686</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15867304</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18963381</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">0.05390313</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.297204"
                                 y3="2.092714"
                                 z3="2.013235"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.665718"
                                 y3="-2.791827"
                                 z3="-0.483566"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.734306"
                                 y3="1.62983"
                                 z3="-0.311805"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.842954"
                                 y3="2.339958"
                                 z3="-0.721648"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.229262"
                                 y3="-3.103076"
                                 z3="1.388918"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.510727"
                                 y3="-0.412696"
                                 z3="1.268067"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.270772"
                                 y3="4.056909"
                                 z3="0.194399"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.277553"
                                 y3="-1.253327"
                                 z3="-0.464764"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.072629"
                                 y3="3.493176"
                                 z3="-0.068688"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.559963"
                                 y3="2.192945"
                                 z3="0.033341"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.271663"
                                 y3="-0.726388"
                                 z3="1.190447"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.763221"
                                 y3="-0.38071"
                                 z3="-0.672365"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.31368"
                                 y3="-2.989494"
                                 z3="0.044147"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.808136"
                                 y3="-4.758524"
                                 z3="-0.826994"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.106594"
                                 y3="-0.053747"
                                 z3="1.108465"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.077136"
                                 y3="3.042559"
                                 z3="-1.123915"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.243671"
                                 y3="0.526562"
                                 z3="-0.971021"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.694667"
                                 y3="-0.672096"
                                 z3="-0.329151"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.873668"
                                 y3="-1.805837"
                                 z3="0.597977"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.983633"
                                 y3="-2.120142"
                                 z3="-2.132159"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.635233"
                                 y3="-2.395711"
                                 z3="-1.015644"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.483108"
                                 y3="3.036752"
                                 z3="-2.488467"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.921744"
                                 y3="-0.656724"
                                 z3="2.428734"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.674063"
                                 y3="-0.28736"
                                 z3="-1.18129"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.243622"
                                 y3="1.606055"
                                 z3="1.118745"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.2972,2.0927,2.0132;.6657,-2.7918,-.4836;2.7343,1.6298,-.3118;.843,2.34,-.7216;1.2293,-3.1031,1.3889;-1.5107,-.4127,1.2681;1.2708,4.0569,.1944;-2.2776,-1.2533,-.4648;-4.0726,3.4932,-.0687;-2.56,2.1929,.0333;3.2717,-.7264,1.1904;2.7632,-.3807,-.6724;-1.3137,-2.9895,.0441;.8081,-4.7585,-.827;.1066,-.0537,1.1085;-1.0771,3.0426,-1.1239;-3.2437,.5266,-.971;.6947,-.6721,-.3292;-3.8737,-1.8058,.598;-2.9836,-2.1201,-2.1322;2.6352,-2.3957,-1.0156;1.4831,3.0368,-2.4885;.9217,-.6567,2.4287;4.6741,-.2874,-1.1813;.2436,1.6061,1.1187;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-7.93834246</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.41697536</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">0.12875482</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">0.41697536</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12875482</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25176714</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">0.09910230</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.456896"
                                 y3="2.219838"
                                 z3="1.795343"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.685096"
                                 y3="-2.848749"
                                 z3="-0.444392"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.671945"
                                 y3="1.534533"
                                 z3="-0.312781"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.848296"
                                 y3="2.362284"
                                 z3="-0.690508"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.178793"
                                 y3="-3.117428"
                                 z3="1.184933"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.579399"
                                 y3="-0.439424"
                                 z3="1.320752"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.224276"
                                 y3="3.895899"
                                 z3="0.103121"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.302715"
                                 y3="-1.262578"
                                 z3="-0.428759"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.916365"
                                 y3="3.360557"
                                 z3="-0.124749"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.591002"
                                 y3="2.222641"
                                 z3="0.052632"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.231779"
                                 y3="-0.670736"
                                 z3="0.93868"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.820654"
                                 y3="-0.387506"
                                 z3="-0.633353"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.268231"
                                 y3="-2.912987"
                                 z3="0.033969"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.846457"
                                 y3="-4.588012"
                                 z3="-0.90665"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.115813"
                                 y3="-0.052133"
                                 z3="1.231044"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.112804"
                                 y3="2.915997"
                                 z3="-1.024266"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.121439"
                                 y3="0.594341"
                                 z3="-0.876056"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.743703"
                                 y3="-0.699357"
                                 z3="-0.317253"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.743263"
                                 y3="-1.742636"
                                 z3="0.493934"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.770844"
                                 y3="-2.004815"
                                 z3="-2.030994"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.578746"
                                 y3="-2.278533"
                                 z3="-0.987317"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.415108"
                                 y3="2.804547"
                                 z3="-2.360858"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.933296"
                                 y3="-0.635391"
                                 z3="2.619383"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.438618"
                                 y3="-0.344486"
                                 z3="-1.200753"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.26558"
                                 y3="1.683934"
                                 z3="1.159897"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.4569,2.2198,1.7953;.6851,-2.8487,-.4444;2.6719,1.5345,-.3128;.8483,2.3623,-.6905;1.1788,-3.1174,1.1849;-1.5794,-.4394,1.3208;1.2243,3.8959,.1031;-2.3027,-1.2626,-.4288;-3.9164,3.3606,-.1247;-2.591,2.2226,.0526;3.2318,-.6707,.9387;2.8207,-.3875,-.6334;-1.2682,-2.913,.034;.8465,-4.588,-.9066;.1158,-.0521,1.231;-1.1128,2.916,-1.0243;-3.1214,.5943,-.8761;.7437,-.6994,-.3173;-3.7433,-1.7426,.4939;-2.7708,-2.0048,-2.031;2.5787,-2.2785,-.9873;1.4151,2.8045,-2.3609;.9333,-.6354,2.6194;4.4386,-.3445,-1.2008;.2656,1.6839,1.1599;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.21709888</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19687617</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">0.05783856</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">0.19687617</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05783856</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24127293</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">0.07660490</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.550925"
                                 y3="2.312817"
                                 z3="1.880429"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.686444"
                                 y3="-2.852515"
                                 z3="-0.391668"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.659595"
                                 y3="1.516417"
                                 z3="-0.31638"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.859778"
                                 y3="2.390779"
                                 z3="-0.654697"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.248608"
                                 y3="-3.160066"
                                 z3="1.276642"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.562408"
                                 y3="-0.437925"
                                 z3="1.373756"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.278552"
                                 y3="3.980337"
                                 z3="0.08235"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.33435"
                                 y3="-1.283771"
                                 z3="-0.376196"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.964658"
                                 y3="3.381218"
                                 z3="-0.334134"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.604411"
                                 y3="2.231438"
                                 z3="0.062433"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.289143"
                                 y3="-0.725623"
                                 z3="1.113905"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.836254"
                                 y3="-0.389287"
                                 z3="-0.563208"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.253646"
                                 y3="-2.90857"
                                 z3="0.040727"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.90245"
                                 y3="-4.519807"
                                 z3="-1.147923"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.126534"
                                 y3="-0.055988"
                                 z3="1.316279"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.106723"
                                 y3="2.877243"
                                 z3="-1.001132"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.088997"
                                 y3="0.586581"
                                 z3="-0.839912"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.72898"
                                 y3="-0.67631"
                                 z3="-0.266303"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.822705"
                                 y3="-1.802889"
                                 z3="0.506685"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.616276"
                                 y3="-1.853582"
                                 z3="-2.11981"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.516444"
                                 y3="-2.234485"
                                 z3="-1.110863"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.293683"
                                 y3="2.602157"
                                 z3="-2.441407"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.924114"
                                 y3="-0.612713"
                                 z3="2.700056"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.420959"
                                 y3="-0.426951"
                                 z3="-1.404278"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.268759"
                                 y3="1.671294"
                                 z3="1.209649"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.32606796</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15846186</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">0.04297756</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">0.15846186</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04297756</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29959232</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.09714088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 y3="2.412268"
                                 z3="1.918547"/>
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                                 z3="-0.318507"/>
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                                 y3="2.438649"
                                 z3="-0.63522"/>
                           <atom elementType="O"
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                                 y3="-3.262964"
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                                 x3="-1.567961"
                                 y3="-0.433304"
                                 z3="1.423497"/>
                           <atom elementType="O"
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                                 z3="-0.062395"/>
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                                 x3="-3.937373"
                                 y3="3.334778"
                                 z3="-0.555033"/>
                           <atom elementType="Ta"
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                                 x3="-2.613376"
                                 y3="2.239128"
                                 z3="0.089638"/>
                           <atom elementType="O"
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                                 x3="3.388091"
                                 y3="-0.78206"
                                 z3="1.169161"/>
                           <atom elementType="W"
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                                 x3="2.858674"
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                                 z3="-0.472271"/>
                           <atom elementType="O"
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                                 x3="-1.221134"
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                           <atom elementType="O"
                                 id="a14"
                                 x3="0.984565"
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                                 z3="-1.369879"/>
                           <atom elementType="As"
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                                 x3="0.131477"
                                 y3="-0.051292"
                                 z3="1.438581"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.094678"
                                 y3="2.813394"
                                 z3="-0.924681"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.030159"
                                 y3="0.583681"
                                 z3="-0.740259"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.717703"
                                 y3="-0.64658"
                                 z3="-0.195783"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.914068"
                                 y3="-1.919081"
                                 z3="0.422154"/>
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                                 id="a20"
                                 x3="-2.395453"
                                 y3="-1.572062"
                                 z3="-2.154692"/>
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                                 id="a21"
                                 x3="2.408842"
                                 y3="-2.128227"
                                 z3="-1.259067"/>
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                                 id="a22"
                                 x3="1.058731"
                                 y3="2.302565"
                                 z3="-2.463819"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.895209"
                                 y3="-0.571017"
                                 z3="2.838533"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.3263"
                                 y3="-0.518054"
                                 z3="-1.486178"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.269729"
                                 y3="1.681583"
                                 z3="1.250056"/>
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                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.38182973</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10879297</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">0.02646759</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">0.10879297</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02646759</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11675880</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">0.03769603</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.694201"
                                 y3="2.458399"
                                 z3="1.940496"/>
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                                 x3="0.685279"
                                 y3="-2.881066"
                                 z3="-0.33069"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.598459"
                                 y3="1.444993"
                                 z3="-0.336134"/>
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                                 x3="0.869619"
                                 y3="2.459447"
                                 z3="-0.660993"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.332084"
                                 y3="-3.309844"
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                                 id="a6"
                                 x3="-1.538941"
                                 y3="-0.448444"
                                 z3="1.396567"/>
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                                 id="a7"
                                 x3="1.412875"
                                 y3="4.099372"
                                 z3="-0.133555"/>
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                                 z3="-0.342074"/>
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                                 id="a9"
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                                 z3="-0.516283"/>
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                                 id="a10"
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                                 id="a11"
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                                 y3="-0.802142"
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                                 y3="-0.401211"
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                                 y3="1.656336"
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                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.40309480</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10225482</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">0.02313569</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">0.10225482</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02313569</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21835157</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="-0.329575"/>
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                                 z3="-0.694266"/>
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                                 x3="-1.509534"
                                 y3="-0.460146"
                                 z3="1.372651"/>
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                                 z3="-0.351907"/>
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                                 z3="-0.553341"/>
                           <atom elementType="Ta"
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                                 z3="0.146851"/>
                           <atom elementType="O"
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                                 y3="-0.856155"
                                 z3="1.155221"/>
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                                 y3="-0.41253"
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                           <atom elementType="O"
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                                 y3="-4.406612"
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                           <atom elementType="As"
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                                 x3="0.1635"
                                 y3="-0.063141"
                                 z3="1.4704"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.097926"
                                 y3="2.852807"
                                 z3="-0.757153"/>
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                                 id="a17"
                                 x3="-3.061893"
                                 y3="0.595004"
                                 z3="-0.531778"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.736049"
                                 y3="-0.639815"
                                 z3="-0.17478"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.047623"
                                 y3="-2.087552"
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                                 x3="-2.301317"
                                 y3="-1.576937"
                                 z3="-2.148775"/>
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                                 id="a21"
                                 x3="2.31687"
                                 y3="-2.028318"
                                 z3="-1.282798"/>
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                                 id="a22"
                                 x3="1.049304"
                                 y3="2.158543"
                                 z3="-2.476036"/>
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                                 id="a23"
                                 x3="0.880131"
                                 y3="-0.544527"
                                 z3="2.881707"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.49112"
                                 y3="-0.386428"
                                 z3="-1.344689"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.309427"
                                 y3="1.637374"
                                 z3="1.190382"/>
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                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.42668578</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04656785</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">0.01430384</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">0.04656785</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01430384</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08100376</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">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.82442"
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                                 z3="1.964266"/>
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                                 id="a2"
                                 x3="0.713574"
                                 y3="-2.942311"
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                           <atom elementType="O"
                                 id="a3"
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                                 z3="-0.696971"/>
                           <atom elementType="O"
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                           <atom elementType="O"
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                                 x3="-1.499623"
                                 y3="-0.466927"
                                 z3="1.381195"/>
                           <atom elementType="O"
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                                 z3="-0.432911"/>
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                                 x3="-4.024946"
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                                 z3="-0.568923"/>
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                                 x3="3.530929"
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                                 y3="-0.391622"
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                                 id="a25"
                                 x3="0.320494"
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                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8244,2.5981,1.9643;.7136,-2.9423,-.3137;2.5494,1.3947,-.3341;.8684,2.5141,-.697;1.4041,-3.5107,1.2505;-1.4996,-.4669,1.3812;1.5542,4.1778,-.4329;-2.4895,-1.3425,-.3424;-4.0249,3.4181,-.5689;-2.7257,2.3525,.1505;3.5309,-.873,1.1652;2.9818,-.425,-.437;-1.1896,-2.8185,.0397;.9145,-4.4117,-1.387;.1696,-.0605,1.4957;-1.0892,2.8826,-.7273;-3.085,.5849,-.4952;.7549,-.6529,-.1225;-4.0574,-2.1344,.1459;-2.3026,-1.5312,-2.1455;2.3142,-2.0047,-1.2855;.9734,2.1444,-2.4754;.8675,-.5299,2.9255;4.5063,-.3916,-1.3571;.3205,1.6385,1.198;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.43377740</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04016546</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">0.01056995</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">0.04016546</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01056995</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09302893</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">0.03359508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.86886"
                                 y3="2.646274"
                                 z3="1.947196"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.744564"
                                 y3="-2.976669"
                                 z3="-0.304231"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.552597"
                                 y3="1.363029"
                                 z3="-0.354695"/>
                           <atom elementType="Ta"
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                                 x3="0.861559"
                                 y3="2.516927"
                                 z3="-0.70764"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.415939"
                                 y3="-3.586184"
                                 z3="1.24551"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.500736"
                                 y3="-0.473359"
                                 z3="1.395014"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.598688"
                                 y3="4.165359"
                                 z3="-0.51637"/>
                           <atom elementType="Ta"
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                                 x3="-2.492387"
                                 y3="-1.34426"
                                 z3="-0.347403"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.05855"
                                 y3="3.436678"
                                 z3="-0.585289"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.768937"
                                 y3="2.390504"
                                 z3="0.154263"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.575754"
                                 y3="-0.884265"
                                 z3="1.180957"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.025135"
                                 y3="-0.448108"
                                 z3="-0.425147"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.163284"
                                 y3="-2.817924"
                                 z3="0.026731"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.935265"
                                 y3="-4.401311"
                                 z3="-1.435492"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.167759"
                                 y3="-0.048301"
                                 z3="1.523789"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.092799"
                                 y3="2.937552"
                                 z3="-0.687318"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.12734"
                                 y3="0.580188"
                                 z3="-0.443221"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.782533"
                                 y3="-0.682208"
                                 z3="-0.029427"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.048932"
                                 y3="-2.188499"
                                 z3="0.074981"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.319706"
                                 y3="-1.458286"
                                 z3="-2.155508"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.323973"
                                 y3="-1.997476"
                                 z3="-1.284684"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.902492"
                                 y3="2.138559"
                                 z3="-2.482943"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.836651"
                                 y3="-0.496979"
                                 z3="2.985821"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.518442"
                                 y3="-0.412294"
                                 z3="-1.390157"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.33538"
                                 y3="1.650853"
                                 z3="1.210262"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.44058407</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02697276</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">0.00923825</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">0.02697276</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00923825</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06782122</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">0.02303058</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.899885"
                                 y3="2.67676"
                                 z3="1.935334"/>
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                                 id="a2"
                                 x3="0.766001"
                                 y3="-3.000469"
                                 z3="-0.304288"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.553916"
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                                 z3="-0.379479"/>
                           <atom elementType="Ta"
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                                 y3="2.515043"
                                 z3="-0.710391"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.416822"
                                 y3="-3.638786"
                                 z3="1.24403"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.504908"
                                 y3="-0.476608"
                                 z3="1.408489"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.623416"
                                 y3="4.145369"
                                 z3="-0.533492"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.489489"
                                 y3="-1.337882"
                                 z3="-0.353109"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.084242"
                                 y3="3.453275"
                                 z3="-0.606314"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.795205"
                                 y3="2.41321"
                                 z3="0.145627"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.614924"
                                 y3="-0.884074"
                                 z3="1.178063"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.054092"
                                 y3="-0.4648"
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                                 id="a13"
                                 x3="-1.142525"
                                 y3="-2.813502"
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                           <atom elementType="O"
                                 id="a14"
                                 x3="0.944138"
                                 y3="-4.399946"
                                 z3="-1.468808"/>
                           <atom elementType="As"
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                                 x3="0.164109"
                                 y3="-0.038882"
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                           <atom elementType="O"
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                                 x3="-1.100982"
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                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.171336"
                                 y3="0.585197"
                                 z3="-0.419262"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.805037"
                                 y3="-0.7099"
                                 z3="0.038394"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.029649"
                                 y3="-2.209796"
                                 z3="0.056823"/>
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                                 id="a20"
                                 x3="-2.316269"
                                 y3="-1.419117"
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                           <atom elementType="O"
                                 id="a21"
                                 x3="2.340841"
                                 y3="-2.010135"
                                 z3="-1.267754"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.838937"
                                 y3="2.130522"
                                 z3="-2.484722"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.81171"
                                 y3="-0.471359"
                                 z3="3.022118"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.536279"
                                 y3="-0.420378"
                                 z3="-1.414144"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.345213"
                                 y3="1.662371"
                                 z3="1.222764"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.44436798</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03007011</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">0.00870773</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">0.03007011</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00870773</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06776159</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">0.02404695</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.933673"
                                 y3="2.706396"
                                 z3="1.927528"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.78801"
                                 y3="-3.023113"
                                 z3="-0.305549"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.546569"
                                 y3="1.306775"
                                 z3="-0.409723"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.837544"
                                 y3="2.50724"
                                 z3="-0.717325"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.415082"
                                 y3="-3.695027"
                                 z3="1.243568"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.514362"
                                 y3="-0.474778"
                                 z3="1.420295"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.63826"
                                 y3="4.116585"
                                 z3="-0.534595"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.482325"
                                 y3="-1.326773"
                                 z3="-0.364074"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.107832"
                                 y3="3.461473"
                                 z3="-0.634781"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.818346"
                                 y3="2.429326"
                                 z3="0.135908"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.662738"
                                 y3="-0.875893"
                                 z3="1.171579"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.080777"
                                 y3="-0.480681"
                                 z3="-0.442861"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.119868"
                                 y3="-2.804171"
                                 z3="-0.026504"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.946712"
                                 y3="-4.400769"
                                 z3="-1.498909"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.158709"
                                 y3="-0.029513"
                                 z3="1.556044"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.120376"
                                 y3="3.039556"
                                 z3="-0.631386"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.220033"
                                 y3="0.598071"
                                 z3="-0.388446"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.831585"
                                 y3="-0.745157"
                                 z3="0.106155"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.000194"
                                 y3="-2.223319"
                                 z3="0.057138"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.30789"
                                 y3="-1.369499"
                                 z3="-2.174347"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.359568"
                                 y3="-2.029342"
                                 z3="-1.253373"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.807772"
                                 y3="2.111806"
                                 z3="-2.488809"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.781896"
                                 y3="-0.437953"
                                 z3="3.05821"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.552598"
                                 y3="-0.423679"
                                 z3="-1.441738"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.352279"
                                 y3="1.672239"
                                 z3="1.230995"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9337,2.7064,1.9275;.788,-3.0231,-.3055;2.5466,1.3068,-.4097;.8375,2.5072,-.7173;1.4151,-3.695,1.2436;-1.5144,-.4748,1.4203;1.6383,4.1166,-.5346;-2.4823,-1.3268,-.3641;-4.1078,3.4615,-.6348;-2.8183,2.4293,.1359;3.6627,-.8759,1.1716;3.0808,-.4807,-.4429;-1.1199,-2.8042,-.0265;.9467,-4.4008,-1.4989;.1587,-.0295,1.556;-1.1204,3.0396,-.6314;-3.22,.5981,-.3884;.8316,-.7452,.1062;-4.0002,-2.2233,.0571;-2.3079,-1.3695,-2.1743;2.3596,-2.0293,-1.2534;.8078,2.1118,-2.4888;.7819,-.438,3.0582;4.5526,-.4237,-1.4417;.3523,1.6722,1.231;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.44767784</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02166790</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">0.00730566</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">0.02166790</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00730566</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03904437</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">0.01631199</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.958885"
                                 y3="2.726881"
                                 z3="1.922325"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.799381"
                                 y3="-3.0346"
                                 z3="-0.308528"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.538432"
                                 y3="1.289163"
                                 z3="-0.431796"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.824595"
                                 y3="2.496023"
                                 z3="-0.717847"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.411519"
                                 y3="-3.730834"
                                 z3="1.241303"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.520447"
                                 y3="-0.46812"
                                 z3="1.424624"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.640607"
                                 y3="4.094533"
                                 z3="-0.522168"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.472415"
                                 y3="-1.312658"
                                 z3="-0.373083"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.110941"
                                 y3="3.461319"
                                 z3="-0.665298"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.825606"
                                 y3="2.434119"
                                 z3="0.127835"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.701782"
                                 y3="-0.864336"
                                 z3="1.163069"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.096387"
                                 y3="-0.487551"
                                 z3="-0.450278"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.106975"
                                 y3="-2.791169"
                                 z3="-0.051754"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.937076"
                                 y3="-4.404366"
                                 z3="-1.514298"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.156008"
                                 y3="-0.027342"
                                 z3="1.56929"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.132094"
                                 y3="3.060869"
                                 z3="-0.606755"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.243756"
                                 y3="0.613151"
                                 z3="-0.366793"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.853838"
                                 y3="-0.772891"
                                 z3="0.141717"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.977169"
                                 y3="-2.219558"
                                 z3="0.067538"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.297438"
                                 y3="-1.343813"
                                 z3="-2.183317"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.372362"
                                 y3="-2.044133"
                                 z3="-1.242552"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.77109"
                                 y3="2.094058"
                                 z3="-2.48696"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.76262"
                                 y3="-0.418124"
                                 z3="3.081091"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.56356"
                                 y3="-0.415344"
                                 z3="-1.456417"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.351671"
                                 y3="1.674523"
                                 z3="1.234051"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9589,2.7269,1.9223;.7994,-3.0346,-.3085;2.5384,1.2892,-.4318;.8246,2.496,-.7178;1.4115,-3.7308,1.2413;-1.5204,-.4681,1.4246;1.6406,4.0945,-.5222;-2.4724,-1.3127,-.3731;-4.1109,3.4613,-.6653;-2.8256,2.4341,.1278;3.7018,-.8643,1.1631;3.0964,-.4876,-.4503;-1.107,-2.7912,-.0518;.9371,-4.4044,-1.5143;.156,-.0273,1.5693;-1.1321,3.0609,-.6068;-3.2438,.6132,-.3668;.8538,-.7729,.1417;-3.9772,-2.2196,.0675;-2.2974,-1.3438,-2.1833;2.3724,-2.0441,-1.2426;.7711,2.0941,-2.487;.7626,-.4181,3.0811;4.5636,-.4153,-1.4564;.3517,1.6745,1.2341;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.44969650</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01715142</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">0.00591600</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">0.01715142</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00591600</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04450813</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">0.01848108</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.997191"
                                 y3="2.757473"
                                 z3="1.91381"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.808898"
                                 y3="-3.043827"
                                 z3="-0.312821"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.523684"
                                 y3="1.273193"
                                 z3="-0.453815"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.80564"
                                 y3="2.476581"
                                 z3="-0.714945"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.408272"
                                 y3="-3.771837"
                                 z3="1.231642"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.521133"
                                 y3="-0.458175"
                                 z3="1.43057"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.63284"
                                 y3="4.070925"
                                 z3="-0.519131"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.457146"
                                 y3="-1.293314"
                                 z3="-0.375564"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.108237"
                                 y3="3.455853"
                                 z3="-0.709784"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.833375"
                                 y3="2.438359"
                                 z3="0.120267"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.74629"
                                 y3="-0.849522"
                                 z3="1.155053"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.110858"
                                 y3="-0.491139"
                                 z3="-0.451765"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.095189"
                                 y3="-2.772173"
                                 z3="-0.079689"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.916705"
                                 y3="-4.40398"
                                 z3="-1.533482"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.158054"
                                 y3="-0.031447"
                                 z3="1.590855"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.142287"
                                 y3="3.0661"
                                 z3="-0.58125"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.256998"
                                 y3="0.626801"
                                 z3="-0.342689"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.88201"
                                 y3="-0.804136"
                                 z3="0.176196"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.954103"
                                 y3="-2.208881"
                                 z3="0.077068"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.288059"
                                 y3="-1.30396"
                                 z3="-2.186393"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.384495"
                                 y3="-2.054332"
                                 z3="-1.235183"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.740849"
                                 y3="2.066039"
                                 z3="-2.481579"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.750294"
                                 y3="-0.404012"
                                 z3="3.109989"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.568783"
                                 y3="-0.397445"
                                 z3="-1.468739"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.351246"
                                 y3="1.666654"
                                 z3="1.236379"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9972,2.7575,1.9138;.8089,-3.0438,-.3128;2.5237,1.2732,-.4538;.8056,2.4766,-.7149;1.4083,-3.7718,1.2316;-1.5211,-.4582,1.4306;1.6328,4.0709,-.5191;-2.4571,-1.2933,-.3756;-4.1082,3.4559,-.7098;-2.8334,2.4384,.1203;3.7463,-.8495,1.1551;3.1109,-.4911,-.4518;-1.0952,-2.7722,-.0797;.9167,-4.404,-1.5335;.1581,-.0314,1.5909;-1.1423,3.0661,-.5813;-3.257,.6268,-.3427;.882,-.8041,.1762;-3.9541,-2.2089,.0771;-2.2881,-1.304,-2.1864;2.3845,-2.0543,-1.2352;.7408,2.066,-2.4816;.7503,-.404,3.11;4.5688,-.3974,-1.4687;.3512,1.6667,1.2364;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45141846</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01384201</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">0.00533871</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">0.01384201</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00533871</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05683973</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">0.02408772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.050677"
                                 y3="2.803749"
                                 z3="1.899271"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.820797"
                                 y3="-3.052144"
                                 z3="-0.317135"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.504622"
                                 y3="1.253049"
                                 z3="-0.47719"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.784475"
                                 y3="2.451555"
                                 z3="-0.709693"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.404349"
                                 y3="-3.826656"
                                 z3="1.211252"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.512401"
                                 y3="-0.449638"
                                 z3="1.437251"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.624372"
                                 y3="4.045614"
                                 z3="-0.547111"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.440011"
                                 y3="-1.270228"
                                 z3="-0.37152"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.100203"
                                 y3="3.449852"
                                 z3="-0.766623"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.847067"
                                 y3="2.449354"
                                 z3="0.115637"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.79417"
                                 y3="-0.831609"
                                 z3="1.156272"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.129593"
                                 y3="-0.494658"
                                 z3="-0.443364"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.079945"
                                 y3="-2.74451"
                                 z3="-0.107395"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.890512"
                                 y3="-4.387042"
                                 z3="-1.5682"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.164251"
                                 y3="-0.040254"
                                 z3="1.622036"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.142585"
                                 y3="3.061916"
                                 z3="-0.551725"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.263152"
                                 y3="0.632979"
                                 z3="-0.307365"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.918562"
                                 y3="-0.836463"
                                 z3="0.228028"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.934126"
                                 y3="-2.201376"
                                 z3="0.066835"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.283526"
                                 y3="-1.253443"
                                 z3="-2.183502"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.398884"
                                 y3="-2.057082"
                                 z3="-1.228231"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.687812"
                                 y3="2.027865"
                                 z3="-2.471576"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.739947"
                                 y3="-0.394014"
                                 z3="3.151806"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.569251"
                                 y3="-0.376526"
                                 z3="-1.481465"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.357295"
                                 y3="1.649512"
                                 z3="1.238706"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.0507,2.8037,1.8993;.8208,-3.0521,-.3171;2.5046,1.253,-.4772;.7845,2.4516,-.7097;1.4043,-3.8267,1.2113;-1.5124,-.4496,1.4373;1.6244,4.0456,-.5471;-2.44,-1.2702,-.3715;-4.1002,3.4499,-.7666;-2.8471,2.4494,.1156;3.7942,-.8316,1.1563;3.1296,-.4947,-.4434;-1.0799,-2.7445,-.1074;.8905,-4.387,-1.5682;.1643,-.0403,1.622;-1.1426,3.0619,-.5517;-3.2632,.633,-.3074;.9186,-.8365,.228;-3.9341,-2.2014,.0668;-2.2835,-1.2534,-2.1835;2.3989,-2.0571,-1.2282;.6878,2.0279,-2.4716;.7399,-.394,3.1518;4.5693,-.3765,-1.4815;.3573,1.6495,1.2387;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45308184</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01608255</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">0.00444277</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">0.01608255</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00444277</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05050381</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">0.02223087</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.095313"
                                 y3="2.844516"
                                 z3="1.881689"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.830154"
                                 y3="-3.055483"
                                 z3="-0.322817"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.488906"
                                 y3="1.235915"
                                 z3="-0.49521"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.769554"
                                 y3="2.431716"
                                 z3="-0.705744"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.39634"
                                 y3="-3.876617"
                                 z3="1.18722"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.501862"
                                 y3="-0.444164"
                                 z3="1.437846"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.618478"
                                 y3="4.027475"
                                 z3="-0.581896"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.430003"
                                 y3="-1.253635"
                                 z3="-0.363626"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.085909"
                                 y3="3.440248"
                                 z3="-0.817127"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.856234"
                                 y3="2.456308"
                                 z3="0.111619"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.829774"
                                 y3="-0.811513"
                                 z3="1.164012"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.146379"
                                 y3="-0.495184"
                                 z3="-0.432547"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.065876"
                                 y3="-2.718249"
                                 z3="-0.125616"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.859743"
                                 y3="-4.360138"
                                 z3="-1.606299"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.169641"
                                 y3="-0.049829"
                                 z3="1.645279"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.135398"
                                 y3="3.05274"
                                 z3="-0.524382"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.267742"
                                 y3="0.629037"
                                 z3="-0.270814"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.957694"
                                 y3="-0.864216"
                                 z3="0.277202"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.92189"
                                 y3="-2.19934"
                                 z3="0.058182"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.290461"
                                 y3="-1.207349"
                                 z3="-2.176957"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.414829"
                                 y3="-2.05813"
                                 z3="-1.217298"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.638242"
                                 y3="1.994071"
                                 z3="-2.462681"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.727307"
                                 y3="-0.38585"
                                 z3="3.186611"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.570295"
                                 y3="-0.352375"
                                 z3="-1.487682"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.368551"
                                 y3="1.629846"
                                 z3="1.236035"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.0953,2.8445,1.8817;.8302,-3.0555,-.3228;2.4889,1.2359,-.4952;.7696,2.4317,-.7057;1.3963,-3.8766,1.1872;-1.5019,-.4442,1.4378;1.6185,4.0275,-.5819;-2.43,-1.2536,-.3636;-4.0859,3.4402,-.8171;-2.8562,2.4563,.1116;3.8298,-.8115,1.164;3.1464,-.4952,-.4325;-1.0659,-2.7182,-.1256;.8597,-4.3601,-1.6063;.1696,-.0498,1.6453;-1.1354,3.0527,-.5244;-3.2677,.629,-.2708;.9577,-.8642,.2772;-3.9219,-2.1993,.0582;-2.2905,-1.2073,-2.177;2.4148,-2.0581,-1.2173;.6382,1.9941,-2.4627;.7273,-.3859,3.1866;4.5703,-.3524,-1.4877;.3686,1.6298,1.236;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45420196</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01867127</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">0.00390219</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">0.01867127</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00390219</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03551477</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">0.01452992</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.120789"
                                 y3="2.873001"
                                 z3="1.866423"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.835193"
                                 y3="-3.052829"
                                 z3="-0.328104"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.483295"
                                 y3="1.227206"
                                 z3="-0.504571"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.764454"
                                 y3="2.423723"
                                 z3="-0.703652"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.391837"
                                 y3="-3.908285"
                                 z3="1.166272"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.494845"
                                 y3="-0.444354"
                                 z3="1.43473"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.61867"
                                 y3="4.019838"
                                 z3="-0.605502"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.431348"
                                 y3="-1.247693"
                                 z3="-0.356111"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.074715"
                                 y3="3.432199"
                                 z3="-0.850502"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.861219"
                                 y3="2.459297"
                                 z3="0.107361"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.847404"
                                 y3="-0.798965"
                                 z3="1.172644"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.156093"
                                 y3="-0.49467"
                                 z3="-0.42323"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.057948"
                                 y3="-2.70315"
                                 z3="-0.129018"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.835271"
                                 y3="-4.331408"
                                 z3="-1.637595"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.171952"
                                 y3="-0.056146"
                                 z3="1.654956"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.127447"
                                 y3="3.048922"
                                 z3="-0.507246"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.274754"
                                 y3="0.62128"
                                 z3="-0.242238"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.986838"
                                 y3="-0.880007"
                                 z3="0.312717"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.918962"
                                 y3="-2.204987"
                                 z3="0.058362"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.299325"
                                 y3="-1.188963"
                                 z3="-2.170304"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.42735"
                                 y3="-2.057458"
                                 z3="-1.214766"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.613262"
                                 y3="1.972842"
                                 z3="-2.456098"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.713154"
                                 y3="-0.380051"
                                 z3="3.206168"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.570584"
                                 y3="-0.336649"
                                 z3="-1.48896"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.381193"
                                 y3="1.617108"
                                 z3="1.233264"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.1208,2.873,1.8664;.8352,-3.0528,-.3281;2.4833,1.2272,-.5046;.7645,2.4237,-.7037;1.3918,-3.9083,1.1663;-1.4948,-.4444,1.4347;1.6187,4.0198,-.6055;-2.4313,-1.2477,-.3561;-4.0747,3.4322,-.8505;-2.8612,2.4593,.1074;3.8474,-.799,1.1726;3.1561,-.4947,-.4232;-1.0579,-2.7031,-.129;.8353,-4.3314,-1.6376;.172,-.0561,1.655;-1.1274,3.0489,-.5072;-3.2748,.6213,-.2422;.9868,-.88,.3127;-3.919,-2.205,.0584;-2.2993,-1.189,-2.1703;2.4274,-2.0575,-1.2148;.6133,1.9728,-2.4561;.7132,-.3801,3.2062;4.5706,-.3366,-1.489;.3812,1.6171,1.2333;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45483786</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01539236</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">0.00375707</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">0.01539236</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00375707</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04529185</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">0.01754882</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.137278"
                                 y3="2.901422"
                                 z3="1.845044"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.835027"
                                 y3="-3.041851"
                                 z3="-0.339119"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.489213"
                                 y3="1.227585"
                                 z3="-0.507748"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.769619"
                                 y3="2.425714"
                                 z3="-0.703723"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.387533"
                                 y3="-3.94078"
                                 z3="1.131532"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.487598"
                                 y3="-0.449497"
                                 z3="1.422585"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.626362"
                                 y3="4.021822"
                                 z3="-0.623669"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.448016"
                                 y3="-1.25134"
                                 z3="-0.342903"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.058804"
                                 y3="3.417904"
                                 z3="-0.886112"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.861889"
                                 y3="2.455624"
                                 z3="0.098826"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.857616"
                                 y3="-0.786211"
                                 z3="1.187202"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.166027"
                                 y3="-0.4913"
                                 z3="-0.411509"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.056459"
                                 y3="-2.694338"
                                 z3="-0.11361"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.793705"
                                 y3="-4.286116"
                                 z3="-1.680454"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.173895"
                                 y3="-0.062804"
                                 z3="1.650197"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.11624"
                                 y3="3.050219"
                                 z3="-0.492925"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.29821"
                                 y3="0.603723"
                                 z3="-0.207133"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.027511"
                                 y3="-0.894926"
                                 z3="0.345637"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.925209"
                                 y3="-2.222292"
                                 z3="0.078268"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.3180"
                                 y3="-1.191253"
                                 z3="-2.157532"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.445778"
                                 y3="-2.058013"
                                 z3="-1.209293"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.60192"
                                 y3="1.958538"
                                 z3="-2.450058"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.688517"
                                 y3="-0.37162"
                                 z3="3.214793"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.578371"
                                 y3="-0.315993"
                                 z3="-1.478879"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.401807"
                                 y3="1.605585"
                                 z3="1.225581"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.1373,2.9014,1.845;.835,-3.0419,-.3391;2.4892,1.2276,-.5077;.7696,2.4257,-.7037;1.3875,-3.9408,1.1315;-1.4876,-.4495,1.4226;1.6264,4.0218,-.6237;-2.448,-1.2513,-.3429;-4.0588,3.4179,-.8861;-2.8619,2.4556,.0988;3.8576,-.7862,1.1872;3.166,-.4913,-.4115;-1.0565,-2.6943,-.1136;.7937,-4.2861,-1.6805;.1739,-.0628,1.6502;-1.1162,3.0502,-.4929;-3.2982,.6037,-.2071;1.0275,-.8949,.3456;-3.9252,-2.2223,.0783;-2.318,-1.1913,-2.1575;2.4458,-2.058,-1.2093;.6019,1.9585,-2.4501;.6885,-.3716,3.2148;4.5784,-.316,-1.4789;.4018,1.6056,1.2256;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.45550792</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01223858</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">0.00369178</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">0.01223858</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00369178</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03101838</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">0.01064574</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.145878"
                                 y3="2.918158"
                                 z3="1.833931"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.834348"
                                 y3="-3.0349"
                                 z3="-0.345346"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.493108"
                                 y3="1.228035"
                                 z3="-0.508516"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.773468"
                                 y3="2.427656"
                                 z3="-0.705521"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.387189"
                                 y3="-3.96014"
                                 z3="1.109004"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.483619"
                                 y3="-0.451985"
                                 z3="1.413516"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.631407"
                                 y3="4.023759"
                                 z3="-0.637103"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.460096"
                                 y3="-1.25522"
                                 z3="-0.335639"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.050715"
                                 y3="3.408471"
                                 z3="-0.905306"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.8629"
                                 y3="2.453506"
                                 z3="0.095307"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.863959"
                                 y3="-0.780274"
                                 z3="1.197027"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.171739"
                                 y3="-0.489944"
                                 z3="-0.403091"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.056161"
                                 y3="-2.689607"
                                 z3="-0.100558"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.770092"
                                 y3="-4.255098"
                                 z3="-1.707478"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.174784"
                                 y3="-0.065731"
                                 z3="1.646092"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.11043"
                                 y3="3.047778"
                                 z3="-0.484405"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.308074"
                                 y3="0.595004"
                                 z3="-0.184278"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.049983"
                                 y3="-0.902606"
                                 z3="0.365333"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.931102"
                                 y3="-2.23461"
                                 z3="0.088328"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.329312"
                                 y3="-1.191461"
                                 z3="-2.150029"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.457787"
                                 y3="-2.057647"
                                 z3="-1.205706"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.596672"
                                 y3="1.94869"
                                 z3="-2.447345"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.672755"
                                 y3="-0.365273"
                                 z3="3.218394"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.583142"
                                 y3="-0.30635"
                                 z3="-1.471054"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.413054"
                                 y3="1.599588"
                                 z3="1.21944"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.1459,2.9182,1.8339;.8343,-3.0349,-.3453;2.4931,1.228,-.5085;.7735,2.4277,-.7055;1.3872,-3.9601,1.109;-1.4836,-.452,1.4135;1.6314,4.0238,-.6371;-2.4601,-1.2552,-.3356;-4.0507,3.4085,-.9053;-2.8629,2.4535,.0953;3.864,-.7803,1.197;3.1717,-.4899,-.4031;-1.0562,-2.6896,-.1006;.7701,-4.2551,-1.7075;.1748,-.0657,1.6461;-1.1104,3.0478,-.4844;-3.3081,.595,-.1843;1.05,-.9026,.3653;-3.9311,-2.2346,.0883;-2.3293,-1.1915,-2.15;2.4578,-2.0576,-1.2057;.5967,1.9487,-2.4473;.6728,-.3653,3.2184;4.5831,-.3064,-1.4711;.4131,1.5996,1.2194;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.45566537</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01557156</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">0.00387841</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">0.01557156</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00387841</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01183604</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">0.00400180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.153577"
                                 y3="2.925497"
                                 z3="1.831998"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.833618"
                                 y3="-3.03501"
                                 z3="-0.346342"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.493108"
                                 y3="1.227214"
                                 z3="-0.507239"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.772344"
                                 y3="2.426123"
                                 z3="-0.706535"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.392826"
                                 y3="-3.969771"
                                 z3="1.099734"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.483182"
                                 y3="-0.448789"
                                 z3="1.414335"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.630001"
                                 y3="4.022054"
                                 z3="-0.63634"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.462156"
                                 y3="-1.255409"
                                 z3="-0.334408"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.057278"
                                 y3="3.407577"
                                 z3="-0.911015"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.868132"
                                 y3="2.456118"
                                 z3="0.093552"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.872507"
                                 y3="-0.782561"
                                 z3="1.195282"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.172771"
                                 y3="-0.492051"
                                 z3="-0.401703"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.056205"
                                 y3="-2.689005"
                                 z3="-0.092787"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.768495"
                                 y3="-4.243262"
                                 z3="-1.71852"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.176983"
                                 y3="-0.063977"
                                 z3="1.64779"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.115855"
                                 y3="3.043828"
                                 z3="-0.484413"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.304198"
                                 y3="0.601247"
                                 z3="-0.181923"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.050181"
                                 y3="-0.906645"
                                 z3="0.371868"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.932489"
                                 y3="-2.235457"
                                 z3="0.090211"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.326434"
                                 y3="-1.18976"
                                 z3="-2.147795"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.463412"
                                 y3="-2.059994"
                                 z3="-1.202672"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.600078"
                                 y3="1.943488"
                                 z3="-2.447414"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.672564"
                                 y3="-0.362641"
                                 z3="3.220193"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.583146"
                                 y3="-0.310619"
                                 z3="-1.471087"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.412671"
                                 y3="1.601606"
                                 z3="1.220232"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.1536,2.9255,1.832;.8336,-3.035,-.3463;2.4931,1.2272,-.5072;.7723,2.4261,-.7065;1.3928,-3.9698,1.0997;-1.4832,-.4488,1.4143;1.63,4.0221,-.6363;-2.4622,-1.2554,-.3344;-4.0573,3.4076,-.911;-2.8681,2.4561,.0936;3.8725,-.7826,1.1953;3.1728,-.4921,-.4017;-1.0562,-2.689,-.0928;.7685,-4.2433,-1.7185;.177,-.064,1.6478;-1.1159,3.0438,-.4844;-3.3042,.6012,-.1819;1.0502,-.9066,.3719;-3.9325,-2.2355,.0902;-2.3264,-1.1898,-2.1478;2.4634,-2.06,-1.2027;.6001,1.9435,-2.4474;.6726,-.3626,3.2202;4.5831,-.3106,-1.4711;.4127,1.6016,1.2202;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.45609850</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00970486</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">0.00286661</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">0.00970486</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286661</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06772877</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">0.02315844</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 y3="2.960655"
                                 z3="1.80435"/>
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                                 y3="-3.029291"
                                 z3="-0.357387"/>
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                                 y3="1.228288"
                                 z3="-0.496335"/>
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                                 y3="2.416929"
                                 z3="-0.701431"/>
                           <atom elementType="O"
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                                 x3="1.4087"
                                 y3="-4.025175"
                                 z3="1.038268"/>
                           <atom elementType="O"
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                                 x3="-1.474578"
                                 y3="-0.433695"
                                 z3="1.427851"/>
                           <atom elementType="O"
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                                 y3="4.014604"
                                 z3="-0.613418"/>
                           <atom elementType="Ta"
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                           <atom elementType="O"
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                                 x3="-4.082442"
                                 y3="3.402736"
                                 z3="-0.961439"/>
                           <atom elementType="Ta"
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                                 x3="-2.89579"
                                 y3="2.46759"
                                 z3="0.069967"/>
                           <atom elementType="O"
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                                 x3="3.913011"
                                 y3="-0.788448"
                                 z3="1.180741"/>
                           <atom elementType="W"
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                                 x3="3.181153"
                                 y3="-0.498187"
                                 z3="-0.40274"/>
                           <atom elementType="O"
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                                 x3="-1.05891"
                                 y3="-2.68752"
                                 z3="-0.050555"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.736225"
                                 y3="-4.175533"
                                 z3="-1.778294"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.196581"
                                 y3="-0.060834"
                                 z3="1.656537"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.13883"
                                 y3="3.030217"
                                 z3="-0.491235"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.323373"
                                 y3="0.615513"
                                 z3="-0.186311"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.069689"
                                 y3="-0.929851"
                                 z3="0.40029"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.935965"
                                 y3="-2.228151"
                                 z3="0.119351"/>
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                                 id="a20"
                                 x3="-2.308247"
                                 y3="-1.195628"
                                 z3="-2.121225"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.496124"
                                 y3="-2.083467"
                                 z3="-1.175421"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.613285"
                                 y3="1.928402"
                                 z3="-2.441126"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.683264"
                                 y3="-0.357911"
                                 z3="3.228773"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.588847"
                                 y3="-0.318797"
                                 z3="-1.474458"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.42072"
                                 y3="1.607262"
                                 z3="1.232183"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
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                        </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">-8.45731966</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00974356</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">0.00235556</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">0.00974356</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00235556</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04067060</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">0.01245332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="-3.223616"
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                                 z3="1.791006"/>
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                                 y3="-3.024666"
                                 z3="-0.363174"/>
                           <atom elementType="O"
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                                 z3="-0.491178"/>
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                                 z3="-0.698764"/>
                           <atom elementType="O"
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                                 z3="1.005117"/>
                           <atom elementType="O"
                                 id="a6"
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                                 y3="-0.426193"
                                 z3="1.428215"/>
                           <atom elementType="O"
                                 id="a7"
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                                 y3="4.013789"
                                 z3="-0.621999"/>
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                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.080058"
                                 y3="3.393322"
                                 z3="-0.992021"/>
                           <atom elementType="Ta"
                                 id="a10"
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                           <atom elementType="O"
                                 id="a11"
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                                 y3="-0.780224"
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                           <atom elementType="W"
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                                 y3="-0.497089"
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                           <atom elementType="As"
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                                 x3="4.591632"
                                 y3="-0.314264"
                                 z3="-1.477977"/>
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                                 id="a25"
                                 x3="0.428833"
                                 y3="1.604282"
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                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2236,2.9782,1.791;.8216,-3.0247,-.3632;2.5006,1.2243,-.4912;.7695,2.4127,-.6988;1.4036,-4.059,1.0051;-1.466,-.4262,1.4282;1.6137,4.0138,-.622;-2.4702,-1.2477,-.3008;-4.0801,3.3933,-.992;-2.9069,2.4716,.0639;3.9266,-.7802,1.1852;3.1912,-.4971,-.3981;-1.0585,-2.681,-.0319;.7089,-4.1349,-1.8104;.2058,-.0622,1.6626;-1.1413,3.0185,-.4873;-3.3244,.6164,-.1765;1.0909,-.9408,.4174;-3.94,-2.2286,.1224;-2.3069,-1.1994,-2.1093;2.5111,-2.0912,-1.1571;.6025,1.92,-2.436;.6865,-.3562,3.2376;4.5916,-.3143,-1.478;.4288,1.6043,1.234;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.45763259</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00472364</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">0.00182088</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">0.00472364</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182088</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09430792</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">0.02690698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.274969"
                                 y3="3.015642"
                                 z3="1.756323"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.816689"
                                 y3="-3.016736"
                                 z3="-0.373786"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.500656"
                                 y3="1.212175"
                                 z3="-0.483519"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.76557"
                                 y3="2.399606"
                                 z3="-0.693725"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.386827"
                                 y3="-4.136517"
                                 z3="0.932303"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.450415"
                                 y3="-0.408125"
                                 z3="1.438853"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.602543"
                                 y3="4.005819"
                                 z3="-0.64239"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.469539"
                                 y3="-1.243146"
                                 z3="-0.274621"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.083777"
                                 y3="3.378602"
                                 z3="-1.050552"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.932085"
                                 y3="2.47843"
                                 z3="0.044823"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.958496"
                                 y3="-0.759741"
                                 z3="1.193207"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.210237"
                                 y3="-0.496817"
                                 z3="-0.387424"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.054088"
                                 y3="-2.671523"
                                 z3="0.00116"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.656911"
                                 y3="-4.040554"
                                 z3="-1.879232"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.224192"
                                 y3="-0.064224"
                                 z3="1.684094"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.147896"
                                 y3="3.006853"
                                 z3="-0.484421"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.339648"
                                 y3="0.612481"
                                 z3="-0.159826"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.131238"
                                 y3="-0.963121"
                                 z3="0.460099"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.940504"
                                 y3="-2.231479"
                                 z3="0.132216"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.299139"
                                 y3="-1.193389"
                                 z3="-2.081981"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.541232"
                                 y3="-2.106567"
                                 z3="-1.131482"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.594757"
                                 y3="1.892459"
                                 z3="-2.42654"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.695698"
                                 y3="-0.351868"
                                 z3="3.264561"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.593686"
                                 y3="-0.308498"
                                 z3="-1.488411"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.44853"
                                 y3="1.60004"
                                 z3="1.245273"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.275,3.0156,1.7563;.8167,-3.0167,-.3738;2.5007,1.2122,-.4835;.7656,2.3996,-.6937;1.3868,-4.1365,.9323;-1.4504,-.4081,1.4389;1.6025,4.0058,-.6424;-2.4695,-1.2431,-.2746;-4.0838,3.3786,-1.0506;-2.9321,2.4784,.0448;3.9585,-.7597,1.1932;3.2102,-.4968,-.3874;-1.0541,-2.6715,.0012;.6569,-4.0406,-1.8792;.2242,-.0642,1.6841;-1.1479,3.0069,-.4844;-3.3396,.6125,-.1598;1.1312,-.9631,.4601;-3.9405,-2.2315,.1322;-2.2991,-1.1934,-2.082;2.5412,-2.1066,-1.1315;.5948,1.8925,-2.4265;.6957,-.3519,3.2646;4.5937,-.3085,-1.4884;.4485,1.6,1.2453;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.45783604</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00747984</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">0.00227559</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">0.00747984</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00227559</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03208557</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">0.00954836</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.291765"
                                 y3="3.027302"
                                 z3="1.745661"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.815518"
                                 y3="-3.015601"
                                 z3="-0.379131"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.498018"
                                 y3="1.206818"
                                 z3="-0.481167"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.763425"
                                 y3="2.393865"
                                 z3="-0.694824"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.376946"
                                 y3="-4.166498"
                                 z3="0.903793"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.446634"
                                 y3="-0.398546"
                                 z3="1.44239"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.599449"
                                 y3="4.000729"
                                 z3="-0.653014"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.467865"
                                 y3="-1.241784"
                                 z3="-0.267102"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.086141"
                                 y3="3.37546"
                                 z3="-1.066527"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.940271"
                                 y3="2.480623"
                                 z3="0.039181"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.971444"
                                 y3="-0.749319"
                                 z3="1.196612"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.21773"
                                 y3="-0.497058"
                                 z3="-0.383564"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.051456"
                                 y3="-2.666225"
                                 z3="0.011409"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.641905"
                                 y3="-4.008469"
                                 z3="-1.90317"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.228605"
                                 y3="-0.063001"
                                 z3="1.691877"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.149817"
                                 y3="2.998669"
                                 z3="-0.48119"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.340632"
                                 y3="0.612525"
                                 z3="-0.152818"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.140523"
                                 y3="-0.971336"
                                 z3="0.476956"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.938638"
                                 y3="-2.232612"
                                 z3="0.135039"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.297558"
                                 y3="-1.190878"
                                 z3="-2.073878"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.552268"
                                 y3="-2.110643"
                                 z3="-1.119203"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.589176"
                                 y3="1.881242"
                                 z3="-2.425344"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.69851"
                                 y3="-0.34925"
                                 z3="3.273839"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.597556"
                                 y3="-0.306411"
                                 z3="-1.489211"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.454905"
                                 y3="1.600197"
                                 z3="1.248387"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2918,3.0273,1.7457;.8155,-3.0156,-.3791;2.498,1.2068,-.4812;.7634,2.3939,-.6948;1.3769,-4.1665,.9038;-1.4466,-.3985,1.4424;1.5994,4.0007,-.653;-2.4679,-1.2418,-.2671;-4.0861,3.3755,-1.0665;-2.9403,2.4806,.0392;3.9714,-.7493,1.1966;3.2177,-.4971,-.3836;-1.0515,-2.6662,.0114;.6419,-4.0085,-1.9032;.2286,-.063,1.6919;-1.1498,2.9987,-.4812;-3.3406,.6125,-.1528;1.1405,-.9713,.477;-3.9386,-2.2326,.135;-2.2976,-1.1909,-2.0739;2.5523,-2.1106,-1.1192;.5892,1.8812,-2.4253;.6985,-.3493,3.2738;4.5976,-.3064,-1.4892;.4549,1.6002,1.2484;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.45800443</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00744312</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">0.00219566</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">0.00744312</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00219566</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03830117</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">0.01016246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.299318"
                                 y3="3.029779"
                                 z3="1.736676"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.810678"
                                 y3="-3.012185"
                                 z3="-0.387716"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.496368"
                                 y3="1.205611"
                                 z3="-0.476528"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.763073"
                                 y3="2.38779"
                                 z3="-0.697769"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.359538"
                                 y3="-4.195723"
                                 z3="0.869976"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.449104"
                                 y3="-0.382691"
                                 z3="1.448278"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.596584"
                                 y3="3.996038"
                                 z3="-0.661263"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.465539"
                                 y3="-1.2448"
                                 z3="-0.258855"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.086092"
                                 y3="3.372259"
                                 z3="-1.077357"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.943031"
                                 y3="2.47746"
                                 z3="0.032823"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.980087"
                                 y3="-0.734488"
                                 z3="1.200807"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.222736"
                                 y3="-0.49501"
                                 z3="-0.379995"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.050585"
                                 y3="-2.662418"
                                 z3="0.025539"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.627494"
                                 y3="-3.970168"
                                 z3="-1.931011"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.227396"
                                 y3="-0.057853"
                                 z3="1.698507"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.147693"
                                 y3="2.988963"
                                 z3="-0.482762"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.337456"
                                 y3="0.610223"
                                 z3="-0.152055"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.140144"
                                 y3="-0.973568"
                                 z3="0.489818"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.935773"
                                 y3="-2.234028"
                                 z3="0.149377"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.296637"
                                 y3="-1.20367"
                                 z3="-2.0660"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.561849"
                                 y3="-2.111834"
                                 z3="-1.108535"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.592892"
                                 y3="1.867687"
                                 z3="-2.426606"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.702135"
                                 y3="-0.349137"
                                 z3="3.279278"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.603291"
                                 y3="-0.304657"
                                 z3="-1.485147"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.462164"
                                 y3="1.60622"
                                 z3="1.25552"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;2*+1;/rAsO19Ta4W/c2-1-13-22(5,6)15-21(3,4)16-23(7,8,14-1)18-25(11,12)19-24(9,10,17-22)20(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;2;10;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2993,3.0298,1.7367;.8107,-3.0122,-.3877;2.4964,1.2056,-.4765;.7631,2.3878,-.6978;1.3595,-4.1957,.87;-1.4491,-.3827,1.4483;1.5966,3.996,-.6613;-2.4655,-1.2448,-.2589;-4.0861,3.3723,-1.0774;-2.943,2.4775,.0328;3.9801,-.7345,1.2008;3.2227,-.495,-.38;-1.0506,-2.6624,.0255;.6275,-3.9702,-1.931;.2274,-.0579,1.6985;-1.1477,2.989,-.4828;-3.3375,.6102,-.1521;1.1401,-.9736,.4898;-3.9358,-2.234,.1494;-2.2966,-1.2037,-2.066;2.5618,-2.1118,-1.1085;.5929,1.8677,-2.4266;.7021,-.3491,3.2793;4.6033,-.3047,-1.4851;.4622,1.6062,1.2555;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,20.3,21.4</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">-8.45826695</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00612350</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">0.00177722</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">0.00612350</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00177722</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06178587</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">0.01493365</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.30473"
                                 y3="3.028305"
                                 z3="1.723591"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.80107"
                                 y3="-3.002516"
                                 z3="-0.400359"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.499497"
                                 y3="1.209881"
                                 z3="-0.466923"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.766528"
                                 y3="2.381721"
                                 z3="-0.702166"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.34146"
                                 y3="-4.227329"
                                 z3="0.820676"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.456194"
                                 y3="-0.360925"
                                 z3="1.454138"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.595725"
                                 y3="3.992701"
                                 z3="-0.670289"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.466538"
                                 y3="-1.252834"
                                 z3="-0.245228"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.077794"
                                 y3="3.36279"
                                 z3="-1.094953"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.941115"
                                 y3="2.468537"
                                 z3="0.023514"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.988011"
                                 y3="-0.720984"
                                 z3="1.207267"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.22844"
                                 y3="-0.490163"
                                 z3="-0.374271"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.051486"
                                 y3="-2.659873"
                                 z3="0.051171"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.602541"
                                 y3="-3.908382"
                                 z3="-1.970742"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.222062"
                                 y3="-0.050007"
                                 z3="1.702913"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.141285"
                                 y3="2.975163"
                                 z3="-0.484774"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.336097"
                                 y3="0.602269"
                                 z3="-0.154348"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.13854"
                                 y3="-0.972275"
                                 z3="0.50226"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.93452"
                                 y3="-2.237924"
                                 z3="0.181284"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.299174"
                                 y3="-1.229715"
                                 z3="-2.053256"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.571447"
                                 y3="-2.111101"
                                 z3="-1.098127"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.601928"
                                 y3="1.8484"
                                 z3="-2.428305"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.700571"
                                 y3="-0.350223"
                                 z3="3.281774"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.612086"
                                 y3="-0.300556"
                                 z3="-1.475465"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.474226"
                                 y3="1.614839"
                                 z3="1.265617"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3047,3.0283,1.7236;.8011,-3.0025,-.4004;2.4995,1.2099,-.4669;.7665,2.3817,-.7022;1.3415,-4.2273,.8207;-1.4562,-.3609,1.4541;1.5957,3.9927,-.6703;-2.4665,-1.2528,-.2452;-4.0778,3.3628,-1.095;-2.9411,2.4685,.0235;3.988,-.721,1.2073;3.2284,-.4902,-.3743;-1.0515,-2.6599,.0512;.6025,-3.9084,-1.9707;.2221,-.05,1.7029;-1.1413,2.9752,-.4848;-3.3361,.6023,-.1543;1.1385,-.9723,.5023;-3.9345,-2.2379,.1813;-2.2992,-1.2297,-2.0533;2.5714,-2.1111,-1.0981;.6019,1.8484,-2.4283;.7006,-.3502,3.2818;4.6121,-.3006,-1.4755;.4742,1.6148,1.2656;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45844177</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00540780</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">0.00182066</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">0.00540780</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182066</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02394677</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">0.00714211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.304629"
                                 y3="3.026004"
                                 z3="1.717637"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.796812"
                                 y3="-2.996296"
                                 z3="-0.407746"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.502823"
                                 y3="1.213995"
                                 z3="-0.4608"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.769958"
                                 y3="2.380642"
                                 z3="-0.70355"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.345272"
                                 y3="-4.233095"
                                 z3="0.797929"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.461678"
                                 y3="-0.351765"
                                 z3="1.454574"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.597094"
                                 y3="3.992666"
                                 z3="-0.674442"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.469513"
                                 y3="-1.257226"
                                 z3="-0.239306"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.068593"
                                 y3="3.358236"
                                 z3="-1.103121"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.936469"
                                 y3="2.463568"
                                 z3="0.019368"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.988635"
                                 y3="-0.723199"
                                 z3="1.210167"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.230695"
                                 y3="-0.486846"
                                 z3="-0.370967"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.051994"
                                 y3="-2.658264"
                                 z3="0.065112"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.591982"
                                 y3="-3.884435"
                                 z3="-1.986872"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.217025"
                                 y3="-0.046177"
                                 z3="1.70254"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.136553"
                                 y3="2.968804"
                                 z3="-0.483177"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.334928"
                                 y3="0.599507"
                                 z3="-0.158268"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.132172"
                                 y3="-0.970048"
                                 z3="0.504405"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.935207"
                                 y3="-2.239174"
                                 z3="0.202291"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.305008"
                                 y3="-1.249811"
                                 z3="-2.048008"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.571584"
                                 y3="-2.103887"
                                 z3="-1.095787"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.607174"
                                 y3="1.839447"
                                 z3="-2.427454"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.693618"
                                 y3="-0.352546"
                                 z3="3.280629"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.614983"
                                 y3="-0.298303"
                                 z3="-1.470567"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.479943"
                                 y3="1.618002"
                                 z3="1.270413"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3046,3.026,1.7176;.7968,-2.9963,-.4077;2.5028,1.214,-.4608;.77,2.3806,-.7036;1.3453,-4.2331,.7979;-1.4617,-.3518,1.4546;1.5971,3.9927,-.6744;-2.4695,-1.2572,-.2393;-4.0686,3.3582,-1.1031;-2.9365,2.4636,.0194;3.9886,-.7232,1.2102;3.2307,-.4868,-.371;-1.052,-2.6583,.0651;.592,-3.8844,-1.9869;.217,-.0462,1.7025;-1.1366,2.9688,-.4832;-3.3349,.5995,-.1583;1.1322,-.97,.5044;-3.9352,-2.2392,.2023;-2.305,-1.2498,-2.048;2.5716,-2.1039,-1.0958;.6072,1.8394,-2.4275;.6936,-.3525,3.2806;4.615,-.2983,-1.4706;.4799,1.618,1.2704;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45854988</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00443006</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">0.00163705</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">0.00443006</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00163705</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04530470</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">0.01404219</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.307068"
                                 y3="3.020609"
                                 z3="1.70351"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.788061"
                                 y3="-2.981629"
                                 z3="-0.418505"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.513592"
                                 y3="1.223112"
                                 z3="-0.447146"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.777995"
                                 y3="2.378558"
                                 z3="-0.700898"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.362719"
                                 y3="-4.234066"
                                 z3="0.75897"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.471642"
                                 y3="-0.336842"
                                 z3="1.455046"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.597966"
                                 y3="3.994299"
                                 z3="-0.680592"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.476459"
                                 y3="-1.266682"
                                 z3="-0.226673"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.049015"
                                 y3="3.348703"
                                 z3="-1.122099"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.927098"
                                 y3="2.453816"
                                 z3="0.009267"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.987753"
                                 y3="-0.737983"
                                 z3="1.213045"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.235207"
                                 y3="-0.480978"
                                 z3="-0.367262"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.053409"
                                 y3="-2.658959"
                                 z3="0.095039"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.568368"
                                 y3="-3.83913"
                                 z3="-2.012268"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.209117"
                                 y3="-0.041242"
                                 z3="1.702409"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.126703"
                                 y3="2.960549"
                                 z3="-0.48213"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.32865"
                                 y3="0.593814"
                                 z3="-0.173022"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.121461"
                                 y3="-0.961731"
                                 z3="0.502784"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.938853"
                                 y3="-2.240423"
                                 z3="0.243714"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.321371"
                                 y3="-1.288277"
                                 z3="-2.036797"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.565114"
                                 y3="-2.088666"
                                 z3="-1.10011"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.615491"
                                 y3="1.824394"
                                 z3="-2.420592"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.680075"
                                 y3="-0.36052"
                                 z3="3.278937"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.623265"
                                 y3="-0.292391"
                                 z3="-1.461085"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.489287"
                                 y3="1.621464"
                                 z3="1.281458"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3071,3.0206,1.7035;.7881,-2.9816,-.4185;2.5136,1.2231,-.4471;.778,2.3786,-.7009;1.3627,-4.2341,.759;-1.4716,-.3368,1.455;1.598,3.9943,-.6806;-2.4765,-1.2667,-.2267;-4.049,3.3487,-1.1221;-2.9271,2.4538,.0093;3.9878,-.738,1.213;3.2352,-.481,-.3673;-1.0534,-2.659,.095;.5684,-3.8391,-2.0123;.2091,-.0412,1.7024;-1.1267,2.9605,-.4821;-3.3287,.5938,-.173;1.1215,-.9617,.5028;-3.9389,-2.2404,.2437;-2.3214,-1.2883,-2.0368;2.5651,-2.0887,-1.1001;.6155,1.8244,-2.4206;.6801,-.3605,3.2789;4.6233,-.2924,-1.4611;.4893,1.6215,1.2815;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45861079</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00569954</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">0.00172766</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">0.00569954</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00172766</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04697441</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">0.01510472</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.312866"
                                 y3="3.012644"
                                 z3="1.688229"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.779371"
                                 y3="-2.965087"
                                 z3="-0.428749"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.527559"
                                 y3="1.232678"
                                 z3="-0.430684"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.787094"
                                 y3="2.376825"
                                 z3="-0.695545"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.385324"
                                 y3="-4.229633"
                                 z3="0.720151"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.48051"
                                 y3="-0.321925"
                                 z3="1.455926"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.59889"
                                 y3="3.996619"
                                 z3="-0.686994"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.483688"
                                 y3="-1.275826"
                                 z3="-0.212681"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.029163"
                                 y3="3.341315"
                                 z3="-1.14262"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.918383"
                                 y3="2.445332"
                                 z3="-0.002509"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.98356"
                                 y3="-0.759559"
                                 z3="1.215082"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.240005"
                                 y3="-0.475296"
                                 z3="-0.36455"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.053869"
                                 y3="-2.659852"
                                 z3="0.127291"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.542837"
                                 y3="-3.79643"
                                 z3="-2.033861"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.202416"
                                 y3="-0.037122"
                                 z3="1.703552"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.117081"
                                 y3="2.953575"
                                 z3="-0.480035"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.319466"
                                 y3="0.589054"
                                 z3="-0.194388"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.108524"
                                 y3="-0.950951"
                                 z3="0.497746"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.943689"
                                 y3="-2.239013"
                                 z3="0.28585"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.337829"
                                 y3="-1.335251"
                                 z3="-2.023212"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.554997"
                                 y3="-2.068547"
                                 z3="-1.111263"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.624768"
                                 y3="1.810074"
                                 z3="-2.410706"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.667157"
                                 y3="-0.371457"
                                 z3="3.278319"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.631271"
                                 y3="-0.286636"
                                 z3="-1.45318"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.497972"
                                 y3="1.624269"
                                 z3="1.293832"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3129,3.0126,1.6882;.7794,-2.9651,-.4287;2.5276,1.2327,-.4307;.7871,2.3768,-.6955;1.3853,-4.2296,.7202;-1.4805,-.3219,1.4559;1.5989,3.9966,-.687;-2.4837,-1.2758,-.2127;-4.0292,3.3413,-1.1426;-2.9184,2.4453,-.0025;3.9836,-.7596,1.2151;3.24,-.4753,-.3645;-1.0539,-2.6599,.1273;.5428,-3.7964,-2.0339;.2024,-.0371,1.7036;-1.1171,2.9536,-.48;-3.3195,.5891,-.1944;1.1085,-.951,.4977;-3.9437,-2.239,.2858;-2.3378,-1.3353,-2.0232;2.555,-2.0685,-1.1113;.6248,1.8101,-2.4107;.6672,-.3715,3.2783;4.6313,-.2866,-1.4532;.498,1.6243,1.2938;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45866809</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00690646</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">0.00206664</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">0.00690646</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00206664</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03739330</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">0.01190437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.318955"
                                 y3="3.000794"
                                 z3="1.677056"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.773837"
                                 y3="-2.952297"
                                 z3="-0.43538"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.539757"
                                 y3="1.239551"
                                 z3="-0.416198"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.794554"
                                 y3="2.375692"
                                 z3="-0.68987"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.40059"
                                 y3="-4.224222"
                                 z3="0.6940"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.486589"
                                 y3="-0.309141"
                                 z3="1.456721"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.599814"
                                 y3="3.99863"
                                 z3="-0.692172"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.48903"
                                 y3="-1.283799"
                                 z3="-0.20057"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.016608"
                                 y3="3.338718"
                                 z3="-1.157001"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.912891"
                                 y3="2.439514"
                                 z3="-0.012877"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.976561"
                                 y3="-0.778164"
                                 z3="1.215829"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.244392"
                                 y3="-0.471658"
                                 z3="-0.36517"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.052909"
                                 y3="-2.660353"
                                 z3="0.150266"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.523621"
                                 y3="-3.769001"
                                 z3="-2.045885"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.198907"
                                 y3="-0.034384"
                                 z3="1.70512"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.110304"
                                 y3="2.948158"
                                 z3="-0.477029"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.307969"
                                 y3="0.585737"
                                 z3="-0.217049"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.096682"
                                 y3="-0.940623"
                                 z3="0.490353"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.948764"
                                 y3="-2.236342"
                                 z3="0.318114"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.355249"
                                 y3="-1.372645"
                                 z3="-2.011075"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.544461"
                                 y3="-2.049313"
                                 z3="-1.12521"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.635898"
                                 y3="1.799764"
                                 z3="-2.402002"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.660768"
                                 y3="-0.38111"
                                 z3="3.278279"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.641281"
                                 y3="-0.280258"
                                 z3="-1.445909"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.503348"
                                 y3="1.626552"
                                 z3="1.302657"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.319,3.0008,1.6771;.7738,-2.9523,-.4354;2.5398,1.2396,-.4162;.7946,2.3757,-.6899;1.4006,-4.2242,.694;-1.4866,-.3091,1.4567;1.5998,3.9986,-.6922;-2.489,-1.2838,-.2006;-4.0166,3.3387,-1.157;-2.9129,2.4395,-.0129;3.9766,-.7782,1.2158;3.2444,-.4717,-.3652;-1.0529,-2.6604,.1503;.5236,-3.769,-2.0459;.1989,-.0344,1.7051;-1.1103,2.9482,-.477;-3.308,.5857,-.217;1.0967,-.9406,.4904;-3.9488,-2.2363,.3181;-2.3552,-1.3726,-2.0111;2.5445,-2.0493,-1.1252;.6359,1.7998,-2.402;.6608,-.3811,3.2783;4.6413,-.2803,-1.4459;.5033,1.6266,1.3027;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45865805</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00696736</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">0.00217009</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">0.00696736</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00217009</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07880790</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">0.02229675</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.329471"
                                 y3="2.97058"
                                 z3="1.659069"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.766056"
                                 y3="-2.928366"
                                 z3="-0.445628"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.564611"
                                 y3="1.25258"
                                 z3="-0.389135"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.808726"
                                 y3="2.37394"
                                 z3="-0.675467"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.425569"
                                 y3="-4.204659"
                                 z3="0.659792"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.497323"
                                 y3="-0.286531"
                                 z3="1.457225"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.602933"
                                 y3="4.001815"
                                 z3="-0.694364"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.498904"
                                 y3="-1.298843"
                                 z3="-0.180763"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.998477"
                                 y3="3.34035"
                                 z3="-1.177839"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.90327"
                                 y3="2.430736"
                                 z3="-0.03295"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.95664"
                                 y3="-0.815706"
                                 z3="1.214025"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.251132"
                                 y3="-0.466599"
                                 z3="-0.370382"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.050517"
                                 y3="-2.661418"
                                 z3="0.186124"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.496614"
                                 y3="-3.733494"
                                 z3="-2.058808"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.192151"
                                 y3="-0.030365"
                                 z3="1.705908"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.097073"
                                 y3="2.945084"
                                 z3="-0.472716"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.276049"
                                 y3="0.582076"
                                 z3="-0.265175"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.070882"
                                 y3="-0.916991"
                                 z3="0.469738"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.95879"
                                 y3="-2.227401"
                                 z3="0.378242"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.39192"
                                 y3="-1.451453"
                                 z3="-1.989388"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.522255"
                                 y3="-2.009667"
                                 z3="-1.160883"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.655688"
                                 y3="1.782616"
                                 z3="-2.382351"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.652436"
                                 y3="-0.401507"
                                 z3="3.274856"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.661869"
                                 y3="-0.269662"
                                 z3="-1.432662"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.509433"
                                 y3="1.632684"
                                 z3="1.318532"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3295,2.9706,1.6591;.7661,-2.9284,-.4456;2.5646,1.2526,-.3891;.8087,2.3739,-.6755;1.4256,-4.2047,.6598;-1.4973,-.2865,1.4572;1.6029,4.0018,-.6944;-2.4989,-1.2988,-.1808;-3.9985,3.3403,-1.1778;-2.9033,2.4307,-.033;3.9566,-.8157,1.214;3.2511,-.4666,-.3704;-1.0505,-2.6614,.1861;.4966,-3.7335,-2.0588;.1922,-.0304,1.7059;-1.0971,2.9451,-.4727;-3.276,.5821,-.2652;1.0709,-.917,.4697;-3.9588,-2.2274,.3782;-2.3919,-1.4515,-1.9894;2.5223,-2.0097,-1.1609;.6557,1.7826,-2.3824;.6524,-.4015,3.2749;4.6619,-.2697,-1.4327;.5094,1.6327,1.3185;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45843715</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00953361</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">0.00276731</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">0.00953361</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276731</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00844269</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">0.00200809</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.330731"
                                 y3="2.968078"
                                 z3="1.658186"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.765272"
                                 y3="-2.927636"
                                 z3="-0.445699"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.566125"
                                 y3="1.253506"
                                 z3="-0.387316"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.810302"
                                 y3="2.374877"
                                 z3="-0.675028"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.423948"
                                 y3="-4.205645"
                                 z3="0.65815"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.497226"
                                 y3="-0.285318"
                                 z3="1.456636"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.605257"
                                 y3="4.002511"
                                 z3="-0.691814"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.49885"
                                 y3="-1.299412"
                                 z3="-0.179103"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.996703"
                                 y3="3.340477"
                                 z3="-1.179768"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.90319"
                                 y3="2.429472"
                                 z3="-0.034015"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.957278"
                                 y3="-0.815019"
                                 z3="1.213846"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.252062"
                                 y3="-0.465631"
                                 z3="-0.370608"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.050873"
                                 y3="-2.660364"
                                 z3="0.18712"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.491321"
                                 y3="-3.730373"
                                 z3="-2.059054"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.192819"
                                 y3="-0.030094"
                                 z3="1.705219"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.096985"
                                 y3="2.942034"
                                 z3="-0.471607"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.284492"
                                 y3="0.57922"
                                 z3="-0.270968"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.072132"
                                 y3="-0.916767"
                                 z3="0.466562"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.958826"
                                 y3="-2.225792"
                                 z3="0.383223"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.391447"
                                 y3="-1.455708"
                                 z3="-1.987477"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.521621"
                                 y3="-2.00834"
                                 z3="-1.159933"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.658163"
                                 y3="1.783225"
                                 z3="-2.382012"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.654251"
                                 y3="-0.402103"
                                 z3="3.273601"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.662915"
                                 y3="-0.268406"
                                 z3="-1.43247"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.51106"
                                 y3="1.633006"
                                 z3="1.31933"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3307,2.9681,1.6582;.7653,-2.9276,-.4457;2.5661,1.2535,-.3873;.8103,2.3749,-.675;1.4239,-4.2056,.6582;-1.4972,-.2853,1.4566;1.6053,4.0025,-.6918;-2.4989,-1.2994,-.1791;-3.9967,3.3405,-1.1798;-2.9032,2.4295,-.034;3.9573,-.815,1.2138;3.2521,-.4656,-.3706;-1.0509,-2.6604,.1871;.4913,-3.7304,-2.0591;.1928,-.0301,1.7052;-1.097,2.942,-.4716;-3.2845,.5792,-.271;1.0721,-.9168,.4666;-3.9588,-2.2258,.3832;-2.3914,-1.4557,-1.9875;2.5216,-2.0083,-1.1599;.6582,1.7832,-2.382;.6543,-.4021,3.2736;4.6629,-.2684,-1.4325;.5111,1.633,1.3193;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45859290</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00691369</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">0.00220276</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">0.00691369</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220276</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02377591</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">0.00532356</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.336523"
                                 y3="2.96629"
                                 z3="1.659081"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.77083"
                                 y3="-2.927948"
                                 z3="-0.439759"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.569148"
                                 y3="1.25095"
                                 z3="-0.391937"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.812197"
                                 y3="2.376851"
                                 z3="-0.671113"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.417613"
                                 y3="-4.207691"
                                 z3="0.669485"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.492645"
                                 y3="-0.28789"
                                 z3="1.446346"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.613234"
                                 y3="4.002142"
                                 z3="-0.682152"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.500496"
                                 y3="-1.300201"
                                 z3="-0.18375"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.999698"
                                 y3="3.344761"
                                 z3="-1.180199"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.908996"
                                 y3="2.42963"
                                 z3="-0.034106"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.962719"
                                 y3="-0.810213"
                                 z3="1.214466"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.256154"
                                 y3="-0.466811"
                                 z3="-0.371168"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.05007"
                                 y3="-2.654477"
                                 z3="0.180711"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.482898"
                                 y3="-3.732324"
                                 z3="-2.049411"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.198295"
                                 y3="-0.033084"
                                 z3="1.701053"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.099513"
                                 y3="2.942334"
                                 z3="-0.466628"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.308268"
                                 y3="0.578028"
                                 z3="-0.275513"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.084807"
                                 y3="-0.922107"
                                 z3="0.462964"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.957813"
                                 y3="-2.226129"
                                 z3="0.386816"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.400167"
                                 y3="-1.45718"
                                 z3="-1.992861"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.524415"
                                 y3="-2.008261"
                                 z3="-1.161833"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.659226"
                                 y3="1.787006"
                                 z3="-2.379045"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.657689"
                                 y3="-0.399534"
                                 z3="3.271621"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.665617"
                                 y3="-0.266046"
                                 z3="-1.434053"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.514546"
                                 y3="1.631704"
                                 z3="1.315988"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3365,2.9663,1.6591;.7708,-2.9279,-.4398;2.5691,1.251,-.3919;.8122,2.3769,-.6711;1.4176,-4.2077,.6695;-1.4926,-.2879,1.4463;1.6132,4.0021,-.6822;-2.5005,-1.3002,-.1837;-3.9997,3.3448,-1.1802;-2.909,2.4296,-.0341;3.9627,-.8102,1.2145;3.2562,-.4668,-.3712;-1.0501,-2.6545,.1807;.4829,-3.7323,-2.0494;.1983,-.0331,1.7011;-1.0995,2.9423,-.4666;-3.3083,.578,-.2755;1.0848,-.9221,.463;-3.9578,-2.2261,.3868;-2.4002,-1.4572,-1.9929;2.5244,-2.0083,-1.1618;.6592,1.787,-2.379;.6577,-.3995,3.2716;4.6656,-.266,-1.4341;.5145,1.6317,1.316;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45892629</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00451155</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">0.00117391</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">0.00451155</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117391</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04628683</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">0.01427100</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.349762"
                                 y3="2.952395"
                                 z3="1.64475"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.767562"
                                 y3="-2.910932"
                                 z3="-0.443952"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.585062"
                                 y3="1.256008"
                                 z3="-0.379403"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.821587"
                                 y3="2.373289"
                                 z3="-0.662346"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.425701"
                                 y3="-4.207955"
                                 z3="0.638791"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.497216"
                                 y3="-0.268963"
                                 z3="1.43821"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.619253"
                                 y3="4.000344"
                                 z3="-0.681775"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.504988"
                                 y3="-1.309417"
                                 z3="-0.175067"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.987206"
                                 y3="3.344616"
                                 z3="-1.196596"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.90812"
                                 y3="2.420761"
                                 z3="-0.046476"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.962497"
                                 y3="-0.825438"
                                 z3="1.216298"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.265068"
                                 y3="-0.464573"
                                 z3="-0.369866"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.046557"
                                 y3="-2.648081"
                                 z3="0.206983"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.450831"
                                 y3="-3.687918"
                                 z3="-2.06108"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.196313"
                                 y3="-0.030275"
                                 z3="1.700246"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.092525"
                                 y3="2.93712"
                                 z3="-0.462926"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.316121"
                                 y3="0.569804"
                                 z3="-0.301536"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.083188"
                                 y3="-0.913151"
                                 z3="0.457562"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.956128"
                                 y3="-2.224327"
                                 z3="0.427892"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.42387"
                                 y3="-1.503467"
                                 z3="-1.981925"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.518534"
                                 y3="-1.990055"
                                 z3="-1.177841"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.665815"
                                 y3="1.774252"
                                 z3="-2.3668"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.649595"
                                 y3="-0.408133"
                                 z3="3.270422"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.680198"
                                 y3="-0.261624"
                                 z3="-1.425081"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.526489"
                                 y3="1.635521"
                                 z3="1.326514"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3498,2.9524,1.6447;.7676,-2.9109,-.444;2.5851,1.256,-.3794;.8216,2.3733,-.6623;1.4257,-4.208,.6388;-1.4972,-.269,1.4382;1.6193,4.0003,-.6818;-2.505,-1.3094,-.1751;-3.9872,3.3446,-1.1966;-2.9081,2.4208,-.0465;3.9625,-.8254,1.2163;3.2651,-.4646,-.3699;-1.0466,-2.6481,.207;.4508,-3.6879,-2.0611;.1963,-.0303,1.7002;-1.0925,2.9371,-.4629;-3.3161,.5698,-.3015;1.0832,-.9132,.4576;-3.9561,-2.2243,.4279;-2.4239,-1.5035,-1.9819;2.5185,-1.9901,-1.1778;.6658,1.7743,-2.3668;.6496,-.4081,3.2704;4.6802,-.2616,-1.4251;.5265,1.6355,1.3265;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45897081</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00413940</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">0.00114517</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">0.00413940</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114517</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04813144</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">0.01457249</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.36389"
                                 y3="2.932028"
                                 z3="1.633906"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.766699"
                                 y3="-2.892832"
                                 z3="-0.447128"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.601303"
                                 y3="1.260281"
                                 z3="-0.366714"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.8309"
                                 y3="2.369639"
                                 z3="-0.653071"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.431974"
                                 y3="-4.203691"
                                 z3="0.614649"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.502084"
                                 y3="-0.245431"
                                 z3="1.426549"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.62498"
                                 y3="3.998764"
                                 z3="-0.680598"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.510159"
                                 y3="-1.319829"
                                 z3="-0.167667"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.976378"
                                 y3="3.346554"
                                 z3="-1.209132"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.908085"
                                 y3="2.412127"
                                 z3="-0.057167"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.956831"
                                 y3="-0.843812"
                                 z3="1.218809"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.273776"
                                 y3="-0.463412"
                                 z3="-0.36948"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.042445"
                                 y3="-2.640587"
                                 z3="0.228365"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.424462"
                                 y3="-3.648812"
                                 z3="-2.068123"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.193632"
                                 y3="-0.026761"
                                 z3="1.696729"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.086965"
                                 y3="2.930978"
                                 z3="-0.456017"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.314286"
                                 y3="0.562838"
                                 z3="-0.330905"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.079536"
                                 y3="-0.902167"
                                 z3="0.449061"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.953595"
                                 y3="-2.221068"
                                 z3="0.472054"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.457088"
                                 y3="-1.551598"
                                 z3="-1.971277"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.512844"
                                 y3="-1.96983"
                                 z3="-1.199649"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.677209"
                                 y3="1.76088"
                                 z3="-2.354575"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.641722"
                                 y3="-0.416962"
                                 z3="3.266007"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.696485"
                                 y3="-0.257864"
                                 z3="-1.413733"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.537822"
                                 y3="1.640367"
                                 z3="1.334106"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3639,2.932,1.6339;.7667,-2.8928,-.4471;2.6013,1.2603,-.3667;.8309,2.3696,-.6531;1.432,-4.2037,.6146;-1.5021,-.2454,1.4265;1.625,3.9988,-.6806;-2.5102,-1.3198,-.1677;-3.9764,3.3466,-1.2091;-2.9081,2.4121,-.0572;3.9568,-.8438,1.2188;3.2738,-.4634,-.3695;-1.0424,-2.6406,.2284;.4245,-3.6488,-2.0681;.1936,-.0268,1.6967;-1.087,2.931,-.456;-3.3143,.5628,-.3309;1.0795,-.9022,.4491;-3.9536,-2.2211,.4721;-2.4571,-1.5516,-1.9713;2.5128,-1.9698,-1.1996;.6772,1.7609,-2.3546;.6417,-.417,3.266;4.6965,-.2579,-1.4137;.5378,1.6404,1.3341;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45886846</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00377341</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">0.00141599</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">0.00377341</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141599</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02051457</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">0.00643874</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.368658"
                                 y3="2.920182"
                                 z3="1.633225"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.768756"
                                 y3="-2.885271"
                                 z3="-0.447154"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.607866"
                                 y3="1.260732"
                                 z3="-0.364462"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.834908"
                                 y3="2.367553"
                                 z3="-0.649675"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.433287"
                                 y3="-4.200675"
                                 z3="0.609666"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.504301"
                                 y3="-0.230744"
                                 z3="1.41565"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.628182"
                                 y3="3.997262"
                                 z3="-0.679633"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.512192"
                                 y3="-1.32369"
                                 z3="-0.16835"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.971741"
                                 y3="3.350129"
                                 z3="-1.208463"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.908186"
                                 y3="2.407419"
                                 z3="-0.058766"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.954167"
                                 y3="-0.850892"
                                 z3="1.221088"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.278391"
                                 y3="-0.463685"
                                 z3="-0.368743"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.040686"
                                 y3="-2.634656"
                                 z3="0.231505"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.416054"
                                 y3="-3.636053"
                                 z3="-2.067795"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.191322"
                                 y3="-0.024098"
                                 z3="1.692366"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.084887"
                                 y3="2.926404"
                                 z3="-0.450417"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.31829"
                                 y3="0.55924"
                                 z3="-0.344346"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.080134"
                                 y3="-0.897332"
                                 z3="0.444627"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.94941"
                                 y3="-2.219497"
                                 z3="0.492015"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.477001"
                                 y3="-1.572113"
                                 z3="-1.970176"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.513193"
                                 y3="-1.962728"
                                 z3="-1.207005"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.678611"
                                 y3="1.756012"
                                 z3="-2.35025"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.635788"
                                 y3="-0.419281"
                                 z3="3.261532"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.705534"
                                 y3="-0.257519"
                                 z3="-1.406721"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.544359"
                                 y3="1.643102"
                                 z3="1.335283"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3687,2.9202,1.6332;.7688,-2.8853,-.4472;2.6079,1.2607,-.3645;.8349,2.3676,-.6497;1.4333,-4.2007,.6097;-1.5043,-.2307,1.4157;1.6282,3.9973,-.6796;-2.5122,-1.3237,-.1683;-3.9717,3.3501,-1.2085;-2.9082,2.4074,-.0588;3.9542,-.8509,1.2211;3.2784,-.4637,-.3687;-1.0407,-2.6347,.2315;.4161,-3.6361,-2.0678;.1913,-.0241,1.6924;-1.0849,2.9264,-.4504;-3.3183,.5592,-.3443;1.0801,-.8973,.4446;-3.9494,-2.2195,.492;-2.477,-1.5721,-1.9702;2.5132,-1.9627,-1.207;.6786,1.756,-2.3502;.6358,-.4193,3.2615;4.7055,-.2575,-1.4067;.5444,1.6431,1.3353;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">-8.45884425</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00480215</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">0.00157410</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">0.00480215</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00157410</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05103389</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">0.01535802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.380911"
                                 y3="2.895345"
                                 z3="1.628531"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.769336"
                                 y3="-2.866047"
                                 z3="-0.451011"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.622267"
                                 y3="1.26287"
                                 z3="-0.35619"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.843275"
                                 y3="2.361576"
                                 z3="-0.642308"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.437267"
                                 y3="-4.195386"
                                 z3="0.586055"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.509645"
                                 y3="-0.194031"
                                 z3="1.394699"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.631167"
                                 y3="3.993983"
                                 z3="-0.681146"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.517444"
                                 y3="-1.332108"
                                 z3="-0.165761"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.96021"
                                 y3="3.354377"
                                 z3="-1.211438"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.908207"
                                 y3="2.3960"
                                 z3="-0.064071"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.947976"
                                 y3="-0.86802"
                                 z3="1.226183"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.288193"
                                 y3="-0.463475"
                                 z3="-0.366041"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.035981"
                                 y3="-2.622195"
                                 z3="0.246616"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.393799"
                                 y3="-3.595363"
                                 z3="-2.075079"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.185867"
                                 y3="-0.017125"
                                 z3="1.684673"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.080105"
                                 y3="2.916672"
                                 z3="-0.441473"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.321628"
                                 y3="0.550376"
                                 z3="-0.374259"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.078912"
                                 y3="-0.885716"
                                 z3="0.436754"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.940986"
                                 y3="-2.215141"
                                 z3="0.53862"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.515731"
                                 y3="-1.623147"
                                 z3="-1.96157"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.514145"
                                 y3="-1.947564"
                                 z3="-1.220414"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.685878"
                                 y3="1.740053"
                                 z3="-2.339617"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.621554"
                                 y3="-0.42774"
                                 z3="3.252453"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.724537"
                                 y3="-0.257679"
                                 z3="-1.390954"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.561875"
                                 y3="1.649284"
                                 z3="1.341747"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3809,2.8953,1.6285;.7693,-2.866,-.451;2.6223,1.2629,-.3562;.8433,2.3616,-.6423;1.4373,-4.1954,.5861;-1.5096,-.194,1.3947;1.6312,3.994,-.6811;-2.5174,-1.3321,-.1658;-3.9602,3.3544,-1.2114;-2.9082,2.396,-.0641;3.948,-.868,1.2262;3.2882,-.4635,-.366;-1.036,-2.6222,.2466;.3938,-3.5954,-2.0751;.1859,-.0171,1.6847;-1.0801,2.9167,-.4415;-3.3216,.5504,-.3743;1.0789,-.8857,.4368;-3.941,-2.2151,.5386;-2.5157,-1.6231,-1.9616;2.5141,-1.9476,-1.2204;.6859,1.7401,-2.3396;.6216,-.4277,3.2525;4.7245,-.2577,-1.391;.5619,1.6493,1.3417;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.45871385</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00695304</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">0.00205554</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">0.00695304</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00205554</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06019736</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">0.01934818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.390863"
                                 y3="2.861227"
                                 z3="1.630701"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.770876"
                                 y3="-2.842552"
                                 z3="-0.45659"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.638028"
                                 y3="1.263457"
                                 z3="-0.352667"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.852757"
                                 y3="2.353151"
                                 z3="-0.637088"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.438768"
                                 y3="-4.187943"
                                 z3="0.559821"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.515818"
                                 y3="-0.136605"
                                 z3="1.359138"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.632016"
                                 y3="3.989708"
                                 z3="-0.690136"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.526587"
                                 y3="-1.339203"
                                 z3="-0.167501"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.9453"
                                 y3="3.359733"
                                 z3="-1.203275"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.906796"
                                 y3="2.378879"
                                 z3="-0.063242"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.940941"
                                 y3="-0.883004"
                                 z3="1.237303"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.300275"
                                 y3="-0.463645"
                                 z3="-0.358838"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.030466"
                                 y3="-2.603641"
                                 z3="0.256735"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.374051"
                                 y3="-3.545567"
                                 z3="-2.086055"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.177369"
                                 y3="-0.00576"
                                 z3="1.671295"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.074746"
                                 y3="2.901858"
                                 z3="-0.429393"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.331301"
                                 y3="0.538139"
                                 z3="-0.407068"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.081911"
                                 y3="-0.872201"
                                 z3="0.429298"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.928375"
                                 y3="-2.210219"
                                 z3="0.592226"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.56626"
                                 y3="-1.683344"
                                 z3="-1.95338"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.523384"
                                 y3="-1.937314"
                                 z3="-1.224565"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.686386"
                                 y3="1.718042"
                                 z3="-2.329144"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.595584"
                                 y3="-0.438706"
                                 z3="3.237515"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.74836"
                                 y3="-0.261415"
                                 z3="-1.367939"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.591007"
                                 y3="1.656727"
                                 z3="1.347851"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3909,2.8612,1.6307;.7709,-2.8426,-.4566;2.638,1.2635,-.3527;.8528,2.3532,-.6371;1.4388,-4.1879,.5598;-1.5158,-.1366,1.3591;1.632,3.9897,-.6901;-2.5266,-1.3392,-.1675;-3.9453,3.3597,-1.2033;-2.9068,2.3789,-.0632;3.9409,-.883,1.2373;3.3003,-.4636,-.3588;-1.0305,-2.6036,.2567;.3741,-3.5456,-2.0861;.1774,-.0058,1.6713;-1.0747,2.9019,-.4294;-3.3313,.5381,-.4071;1.0819,-.8722,.4293;-3.9284,-2.2102,.5922;-2.5663,-1.6833,-1.9534;2.5234,-1.9373,-1.2246;.6864,1.718,-2.3291;.5956,-.4387,3.2375;4.7484,-.2614,-1.3679;.591,1.6567,1.3479;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.45844004</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00903859</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">0.00264228</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">0.00903859</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00264228</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01709604</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">0.00608031</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.380856"
                                 y3="2.86013"
                                 z3="1.642595"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.772779"
                                 y3="-2.847044"
                                 z3="-0.454844"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.634969"
                                 y3="1.262932"
                                 z3="-0.359721"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.851425"
                                 y3="2.354943"
                                 z3="-0.642329"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.439212"
                                 y3="-4.183187"
                                 z3="0.574637"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.513879"
                                 y3="-0.13406"
                                 z3="1.352268"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.629638"
                                 y3="3.991877"
                                 z3="-0.695434"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.529948"
                                 y3="-1.334625"
                                 z3="-0.173767"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.946063"
                                 y3="3.361278"
                                 z3="-1.187964"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.90445"
                                 y3="2.378011"
                                 z3="-0.053399"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.940049"
                                 y3="-0.876836"
                                 z3="1.240074"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.297592"
                                 y3="-0.464075"
                                 z3="-0.356884"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.032683"
                                 y3="-2.602419"
                                 z3="0.243581"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.388791"
                                 y3="-3.562664"
                                 z3="-2.082551"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.176724"
                                 y3="-0.003692"
                                 z3="1.667855"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.075802"
                                 y3="2.896833"
                                 z3="-0.428282"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.340758"
                                 y3="0.538136"
                                 z3="-0.401099"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.084734"
                                 y3="-0.872389"
                                 z3="0.428764"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.931013"
                                 y3="-2.211889"
                                 z3="0.580071"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.565593"
                                 y3="-1.670663"
                                 z3="-1.960854"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.528761"
                                 y3="-1.945811"
                                 z3="-1.213689"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.682579"
                                 y3="1.721268"
                                 z3="-2.334433"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.591164"
                                 y3="-0.43707"
                                 z3="3.234246"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.74551"
                                 y3="-0.265275"
                                 z3="-1.367311"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.592319"
                                 y3="1.65609"
                                 z3="1.34347"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3809,2.8601,1.6426;.7728,-2.847,-.4548;2.635,1.2629,-.3597;.8514,2.3549,-.6423;1.4392,-4.1832,.5746;-1.5139,-.1341,1.3523;1.6296,3.9919,-.6954;-2.5299,-1.3346,-.1738;-3.9461,3.3613,-1.188;-2.9045,2.378,-.0534;3.94,-.8768,1.2401;3.2976,-.4641,-.3569;-1.0327,-2.6024,.2436;.3888,-3.5627,-2.0826;.1767,-.0037,1.6679;-1.0758,2.8968,-.4283;-3.3408,.5381,-.4011;1.0847,-.8724,.4288;-3.931,-2.2119,.5801;-2.5656,-1.6707,-1.9609;2.5288,-1.9458,-1.2137;.6826,1.7213,-2.3344;.5912,-.4371,3.2342;4.7455,-.2653,-1.3673;.5923,1.6561,1.3435;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.45870496</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00757373</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">0.00229183</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">0.00757373</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00229183</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01348946</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">0.00570550</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.367772"
                                 y3="2.852804"
                                 z3="1.652319"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.77242"
                                 y3="-2.84787"
                                 z3="-0.456231"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.637327"
                                 y3="1.266993"
                                 z3="-0.364031"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.851492"
                                 y3="2.355347"
                                 z3="-0.645767"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.443747"
                                 y3="-4.17503"
                                 z3="0.581645"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.512485"
                                 y3="-0.124354"
                                 z3="1.341206"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.624556"
                                 y3="3.994094"
                                 z3="-0.705048"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.53938"
                                 y3="-1.330096"
                                 z3="-0.176794"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.9398"
                                 y3="3.35862"
                                 z3="-1.174475"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.897607"
                                 y3="2.371079"
                                 z3="-0.045247"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.938845"
                                 y3="-0.871859"
                                 z3="1.242769"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.295519"
                                 y3="-0.462871"
                                 z3="-0.3548"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.033678"
                                 y3="-2.597819"
                                 z3="0.236419"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.401307"
                                 y3="-3.5707"
                                 z3="-2.084793"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.175306"
                                 y3="0.001308"
                                 z3="1.666502"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.073097"
                                 y3="2.8881"
                                 z3="-0.42727"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.351449"
                                 y3="0.535166"
                                 z3="-0.402614"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.084611"
                                 y3="-0.868579"
                                 z3="0.427447"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.938979"
                                 y3="-2.21094"
                                 z3="0.57543"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.570394"
                                 y3="-1.666373"
                                 z3="-1.963847"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.532504"
                                 y3="-1.950557"
                                 z3="-1.204695"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.68077"
                                 y3="1.716489"
                                 z3="-2.335291"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.579974"
                                 y3="-0.440371"
                                 z3="3.232018"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.743544"
                                 y3="-0.269309"
                                 z3="-1.365955"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.59792"
                                 y3="1.656529"
                                 z3="1.346104"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3678,2.8528,1.6523;.7724,-2.8479,-.4562;2.6373,1.267,-.364;.8515,2.3553,-.6458;1.4437,-4.175,.5816;-1.5125,-.1244,1.3412;1.6246,3.9941,-.705;-2.5394,-1.3301,-.1768;-3.9398,3.3586,-1.1745;-2.8976,2.3711,-.0452;3.9388,-.8719,1.2428;3.2955,-.4629,-.3548;-1.0337,-2.5978,.2364;.4013,-3.5707,-2.0848;.1753,.0013,1.6665;-1.0731,2.8881,-.4273;-3.3514,.5352,-.4026;1.0846,-.8686,.4274;-3.939,-2.2109,.5754;-2.5704,-1.6664,-1.9638;2.5325,-1.9506,-1.2047;.6808,1.7165,-2.3353;.58,-.4404,3.232;4.7435,-.2693,-1.366;.5979,1.6565,1.3461;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.45901648</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00559539</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">0.00176707</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">0.00559539</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00176707</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03186083</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">0.01150336</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.346738"
                                 y3="2.829422"
                                 z3="1.671874"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.774936"
                                 y3="-2.845546"
                                 z3="-0.455358"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.645036"
                                 y3="1.271948"
                                 z3="-0.373041"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.853827"
                                 y3="2.354532"
                                 z3="-0.650327"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.439177"
                                 y3="-4.163646"
                                 z3="0.598362"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.511987"
                                 y3="-0.097883"
                                 z3="1.312394"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.619061"
                                 y3="3.996744"
                                 z3="-0.718222"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.554678"
                                 y3="-1.325171"
                                 z3="-0.188809"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.930787"
                                 y3="3.359539"
                                 z3="-1.142614"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.88854"
                                 y3="2.354976"
                                 z3="-0.030281"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.937764"
                                 y3="-0.858944"
                                 z3="1.250636"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.296518"
                                 y3="-0.461459"
                                 z3="-0.35063"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.035809"
                                 y3="-2.58587"
                                 z3="0.222084"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.419187"
                                 y3="-3.58142"
                                 z3="-2.082335"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.173702"
                                 y3="0.011897"
                                 z3="1.659431"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.068828"
                                 y3="2.871211"
                                 z3="-0.42277"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.374038"
                                 y3="0.529672"
                                 z3="-0.409988"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.088929"
                                 y3="-0.860362"
                                 z3="0.423411"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.946063"
                                 y3="-2.210875"
                                 z3="0.572729"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.593292"
                                 y3="-1.671935"
                                 z3="-1.973509"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.541359"
                                 y3="-1.958982"
                                 z3="-1.192441"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.678265"
                                 y3="1.712964"
                                 z3="-2.338427"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.559371"
                                 y3="-0.444666"
                                 z3="3.224528"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.746601"
                                 y3="-0.277958"
                                 z3="-1.361225"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.612226"
                                 y3="1.661611"
                                 z3="1.349529"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3467,2.8294,1.6719;.7749,-2.8455,-.4554;2.645,1.2719,-.373;.8538,2.3545,-.6503;1.4392,-4.1636,.5984;-1.512,-.0979,1.3124;1.6191,3.9967,-.7182;-2.5547,-1.3252,-.1888;-3.9308,3.3595,-1.1426;-2.8885,2.355,-.0303;3.9378,-.8589,1.2506;3.2965,-.4615,-.3506;-1.0358,-2.5859,.2221;.4192,-3.5814,-2.0823;.1737,.0119,1.6594;-1.0688,2.8712,-.4228;-3.374,.5297,-.41;1.0889,-.8604,.4234;-3.9461,-2.2109,.5727;-2.5933,-1.6719,-1.9735;2.5414,-1.959,-1.1924;.6783,1.713,-2.3384;.5594,-.4447,3.2245;4.7466,-.278,-1.3612;.6122,1.6616,1.3495;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.45944523</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00650874</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">0.00173765</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">0.00650874</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00173765</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06055278</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">0.02123819</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.317699"
                                 y3="2.779593"
                                 z3="1.704821"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.779619"
                                 y3="-2.836048"
                                 z3="-0.45469"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.660811"
                                 y3="1.278212"
                                 z3="-0.388847"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.859374"
                                 y3="2.349539"
                                 z3="-0.656644"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.423944"
                                 y3="-4.147934"
                                 z3="0.618952"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.514613"
                                 y3="-0.03733"
                                 z3="1.258248"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.611559"
                                 y3="3.997096"
                                 z3="-0.741405"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.578717"
                                 y3="-1.320168"
                                 z3="-0.210595"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.914554"
                                 y3="3.363632"
                                 z3="-1.086693"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.876348"
                                 y3="2.323303"
                                 z3="-0.005781"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.93637"
                                 y3="-0.83708"
                                 z3="1.266812"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.303163"
                                 y3="-0.458965"
                                 z3="-0.342152"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.039161"
                                 y3="-2.562535"
                                 z3="0.201446"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.440081"
                                 y3="-3.584723"
                                 z3="-2.080253"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.169952"
                                 y3="0.032272"
                                 z3="1.643298"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.060366"
                                 y3="2.842126"
                                 z3="-0.414183"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.413074"
                                 y3="0.517407"
                                 z3="-0.429693"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.095975"
                                 y3="-0.84383"
                                 z3="0.415014"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.948252"
                                 y3="-2.211853"
                                 z3="0.582217"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.641795"
                                 y3="-1.693265"
                                 z3="-1.988763"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.556433"
                                 y3="-1.968416"
                                 z3="-1.171979"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.676708"
                                 y3="1.701247"
                                 z3="-2.341824"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.519708"
                                 y3="-0.453251"
                                 z3="3.207568"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.759622"
                                 y3="-0.292291"
                                 z3="-1.346732"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.64646"
                                 y3="1.673062"
                                 z3="1.356858"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3177,2.7796,1.7048;.7796,-2.836,-.4547;2.6608,1.2782,-.3888;.8594,2.3495,-.6566;1.4239,-4.1479,.619;-1.5146,-.0373,1.2582;1.6116,3.9971,-.7414;-2.5787,-1.3202,-.2106;-3.9146,3.3636,-1.0867;-2.8763,2.3233,-.0058;3.9364,-.8371,1.2668;3.3032,-.459,-.3422;-1.0392,-2.5625,.2014;.4401,-3.5847,-2.0803;.17,.0323,1.6433;-1.0604,2.8421,-.4142;-3.4131,.5174,-.4297;1.096,-.8438,.415;-3.9483,-2.2119,.5822;-2.6418,-1.6933,-1.9888;2.5564,-1.9684,-1.172;.6767,1.7012,-2.3418;.5197,-.4533,3.2076;4.7596,-.2923,-1.3467;.6465,1.6731,1.3569;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46016684</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00886884</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">0.00248356</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">0.00886884</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00248356</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12938492</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">0.04047465</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.281641"
                                 y3="2.67979"
                                 z3="1.757015"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.785658"
                                 y3="-2.807118"
                                 z3="-0.455845"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.695519"
                                 y3="1.288682"
                                 z3="-0.411837"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.873486"
                                 y3="2.336636"
                                 z3="-0.664371"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.398393"
                                 y3="-4.12175"
                                 z3="0.632556"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.521704"
                                 y3="0.092055"
                                 z3="1.153737"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.602573"
                                 y3="3.992776"
                                 z3="-0.783719"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.619412"
                                 y3="-1.316979"
                                 z3="-0.243615"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.876996"
                                 y3="3.367116"
                                 z3="-0.99466"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.85574"
                                 y3="2.261581"
                                 z3="0.033981"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.928891"
                                 y3="-0.809186"
                                 z3="1.300468"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.32035"
                                 y3="-0.454206"
                                 z3="-0.323378"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.04315"
                                 y3="-2.518118"
                                 z3="0.179936"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.455354"
                                 y3="-3.554309"
                                 z3="-2.084572"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.159099"
                                 y3="0.070013"
                                 z3="1.60789"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.041903"
                                 y3="2.790872"
                                 z3="-0.39398"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.472033"
                                 y3="0.493339"
                                 z3="-0.478209"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.106773"
                                 y3="-0.811438"
                                 z3="0.397249"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.941291"
                                 y3="-2.208251"
                                 z3="0.62542"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.737386"
                                 y3="-1.76285"
                                 z3="-2.001892"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.580216"
                                 y3="-1.974665"
                                 z3="-1.144114"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.670022"
                                 y3="1.669784"
                                 z3="-2.341246"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.438018"
                                 y3="-0.470697"
                                 z3="3.167876"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.793128"
                                 y3="-0.314223"
                                 z3="-1.308845"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.718973"
                                 y3="1.690944"
                                 z3="1.369153"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2816,2.6798,1.757;.7857,-2.8071,-.4558;2.6955,1.2887,-.4118;.8735,2.3366,-.6644;1.3984,-4.1217,.6326;-1.5217,.0921,1.1537;1.6026,3.9928,-.7837;-2.6194,-1.317,-.2436;-3.877,3.3671,-.9947;-2.8557,2.2616,.034;3.9289,-.8092,1.3005;3.3203,-.4542,-.3234;-1.0432,-2.5181,.1799;.4554,-3.5543,-2.0846;.1591,.07,1.6079;-1.0419,2.7909,-.394;-3.472,.4933,-.4782;1.1068,-.8114,.3972;-3.9413,-2.2083,.6254;-2.7374,-1.7629,-2.0019;2.5802,-1.9747,-1.1441;.67,1.6698,-2.3412;.438,-.4707,3.1679;4.7931,-.3142,-1.3088;.719,1.6909,1.3692;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46060428</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01432840</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">0.00436055</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">0.01432840</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00436055</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10736356</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">0.03900468</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.267218"
                                 y3="2.591663"
                                 z3="1.776482"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.78331"
                                 y3="-2.765875"
                                 z3="-0.469697"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.733089"
                                 y3="1.305718"
                                 z3="-0.41041"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.890009"
                                 y3="2.325158"
                                 z3="-0.659485"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.405087"
                                 y3="-4.089471"
                                 z3="0.603442"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.526032"
                                 y3="0.199418"
                                 z3="1.059027"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.597435"
                                 y3="3.988366"
                                 z3="-0.8154"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.654417"
                                 y3="-1.325103"
                                 z3="-0.247211"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.830193"
                                 y3="3.357127"
                                 z3="-0.949195"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.8306"
                                 y3="2.207036"
                                 z3="0.049503"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.905146"
                                 y3="-0.819718"
                                 z3="1.326795"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.334844"
                                 y3="-0.447073"
                                 z3="-0.307038"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.039479"
                                 y3="-2.479013"
                                 z3="0.190415"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.438753"
                                 y3="-3.493009"
                                 z3="-2.104864"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.139211"
                                 y3="0.098196"
                                 z3="1.57795"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.020605"
                                 y3="2.756467"
                                 z3="-0.372521"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.48412"
                                 y3="0.470631"
                                 z3="-0.548315"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.10344"
                                 y3="-0.774963"
                                 z3="0.373457"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.933513"
                                 y3="-2.183641"
                                 z3="0.712604"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.842021"
                                 y3="-1.864778"
                                 z3="-1.972453"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.591332"
                                 y3="-1.954228"
                                 z3="-1.144838"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.676319"
                                 y3="1.627447"
                                 z3="-2.32257"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.358678"
                                 y3="-0.495704"
                                 z3="3.126475"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.828076"
                                 y3="-0.320752"
                                 z3="-1.263239"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.778669"
                                 y3="1.6959"
                                 z3="1.386086"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2672,2.5917,1.7765;.7833,-2.7659,-.4697;2.7331,1.3057,-.4104;.89,2.3252,-.6595;1.4051,-4.0895,.6034;-1.526,.1994,1.059;1.5974,3.9884,-.8154;-2.6544,-1.3251,-.2472;-3.8302,3.3571,-.9492;-2.8306,2.207,.0495;3.9051,-.8197,1.3268;3.3348,-.4471,-.307;-1.0395,-2.479,.1904;.4388,-3.493,-2.1049;.1392,.0982,1.5779;-1.0206,2.7565,-.3725;-3.4841,.4706,-.5483;1.1034,-.775,.3735;-3.9335,-2.1836,.7126;-2.842,-1.8648,-1.9725;2.5913,-1.9542,-1.1448;.6763,1.6274,-2.3226;.3587,-.4957,3.1265;4.8281,-.3208,-1.2632;.7787,1.6959,1.3861;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46018449</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01850659</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">0.00582144</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">0.01850659</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00582144</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04095519</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">0.00776516</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.268979"
                                 y3="2.608439"
                                 z3="1.766993"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.783293"
                                 y3="-2.767839"
                                 z3="-0.473065"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.732464"
                                 y3="1.307578"
                                 z3="-0.408503"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.892658"
                                 y3="2.331304"
                                 z3="-0.657496"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.412454"
                                 y3="-4.089729"
                                 z3="0.597768"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.517996"
                                 y3="0.158463"
                                 z3="1.059256"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.602246"
                                 y3="3.994216"
                                 z3="-0.811113"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.655448"
                                 y3="-1.330373"
                                 z3="-0.237997"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.824291"
                                 y3="3.349503"
                                 z3="-0.969759"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.823465"
                                 y3="2.211654"
                                 z3="0.04449"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.900301"
                                 y3="-0.823853"
                                 z3="1.324865"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.331691"
                                 y3="-0.443777"
                                 z3="-0.307774"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.037561"
                                 y3="-2.476306"
                                 z3="0.189697"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.431132"
                                 y3="-3.493502"
                                 z3="-2.107111"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.136423"
                                 y3="0.089717"
                                 z3="1.582667"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.019593"
                                 y3="2.764205"
                                 z3="-0.371456"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.482703"
                                 y3="0.47171"
                                 z3="-0.543595"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.103793"
                                 y3="-0.776963"
                                 z3="0.37203"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.940076"
                                 y3="-2.176641"
                                 z3="0.724982"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.850413"
                                 y3="-1.867293"
                                 z3="-1.962905"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.591196"
                                 y3="-1.943182"
                                 z3="-1.153187"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.688315"
                                 y3="1.62876"
                                 z3="-2.319644"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.358039"
                                 y3="-0.496941"
                                 z3="3.133435"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.823942"
                                 y3="-0.309398"
                                 z3="-1.264008"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.76778"
                                 y3="1.690047"
                                 z3="1.386429"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.269,2.6084,1.767;.7833,-2.7678,-.4731;2.7325,1.3076,-.4085;.8927,2.3313,-.6575;1.4125,-4.0897,.5978;-1.518,.1585,1.0593;1.6022,3.9942,-.8111;-2.6554,-1.3304,-.238;-3.8243,3.3495,-.9698;-2.8235,2.2117,.0445;3.9003,-.8239,1.3249;3.3317,-.4438,-.3078;-1.0376,-2.4763,.1897;.4311,-3.4935,-2.1071;.1364,.0897,1.5827;-1.0196,2.7642,-.3715;-3.4827,.4717,-.5436;1.1038,-.777,.372;-3.9401,-2.1766,.725;-2.8504,-1.8673,-1.9629;2.5912,-1.9432,-1.1532;.6883,1.6288,-2.3196;.358,-.4969,3.1334;4.8239,-.3094,-1.264;.7678,1.69,1.3864;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46113662</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01496289</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">0.00465743</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">0.01496289</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00465743</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02705224</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">0.01188498</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.248569"
                                 y3="2.596443"
                                 z3="1.781597"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.78059"
                                 y3="-2.768016"
                                 z3="-0.475625"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.7376"
                                 y3="1.313522"
                                 z3="-0.418375"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.903036"
                                 y3="2.340994"
                                 z3="-0.662463"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.391372"
                                 y3="-4.087738"
                                 z3="0.607573"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.523042"
                                 y3="0.148124"
                                 z3="1.032993"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.611902"
                                 y3="4.005629"
                                 z3="-0.803361"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.655975"
                                 y3="-1.345393"
                                 z3="-0.239364"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.807076"
                                 y3="3.330845"
                                 z3="-0.955595"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.797402"
                                 y3="2.195356"
                                 z3="0.059767"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.887918"
                                 y3="-0.806674"
                                 z3="1.329548"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.329099"
                                 y3="-0.438182"
                                 z3="-0.309419"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.040506"
                                 y3="-2.471453"
                                 z3="0.179517"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.437613"
                                 y3="-3.500575"
                                 z3="-2.107785"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.126136"
                                 y3="0.093179"
                                 z3="1.571506"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.009011"
                                 y3="2.767603"
                                 z3="-0.372584"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.487647"
                                 y3="0.467243"
                                 z3="-0.542715"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.095409"
                                 y3="-0.766424"
                                 z3="0.357137"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.938713"
                                 y3="-2.168024"
                                 z3="0.746654"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.874869"
                                 y3="-1.89364"
                                 z3="-1.958085"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.594487"
                                 y3="-1.944522"
                                 z3="-1.14581"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.70689"
                                 y3="1.651531"
                                 z3="-2.331713"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.330987"
                                 y3="-0.49661"
                                 z3="3.123606"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.827628"
                                 y3="-0.30852"
                                 z3="-1.257094"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.757343"
                                 y3="1.695101"
                                 z3="1.38509"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2486,2.5964,1.7816;.7806,-2.768,-.4756;2.7376,1.3135,-.4184;.903,2.341,-.6625;1.3914,-4.0877,.6076;-1.523,.1481,1.033;1.6119,4.0056,-.8034;-2.656,-1.3454,-.2394;-3.8071,3.3308,-.9556;-2.7974,2.1954,.0598;3.8879,-.8067,1.3295;3.3291,-.4382,-.3094;-1.0405,-2.4715,.1795;.4376,-3.5006,-2.1078;.1261,.0932,1.5715;-1.009,2.7676,-.3726;-3.4876,.4672,-.5427;1.0954,-.7664,.3571;-3.9387,-2.168,.7467;-2.8749,-1.8936,-1.9581;2.5945,-1.9445,-1.1458;.7069,1.6515,-2.3317;.331,-.4966,3.1236;4.8276,-.3085,-1.2571;.7573,1.6951,1.3851;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46206340</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01069804</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">0.00387999</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">0.01069804</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00387999</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06871713</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">0.02084191</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.238492"
                                 y3="2.567661"
                                 z3="1.792617"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.774276"
                                 y3="-2.750542"
                                 z3="-0.486165"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.754884"
                                 y3="1.322747"
                                 z3="-0.426498"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.919612"
                                 y3="2.34642"
                                 z3="-0.662398"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.372584"
                                 y3="-4.08137"
                                 z3="0.589701"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.529036"
                                 y3="0.178206"
                                 z3="0.985344"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.621034"
                                 y3="4.014353"
                                 z3="-0.800918"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.669569"
                                 y3="-1.364222"
                                 z3="-0.233598"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.777292"
                                 y3="3.306841"
                                 z3="-0.940491"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.769431"
                                 y3="2.164375"
                                 z3="0.074567"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.871894"
                                 y3="-0.795405"
                                 z3="1.341289"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.335203"
                                 y3="-0.431863"
                                 z3="-0.306272"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.040955"
                                 y3="-2.456629"
                                 z3="0.182911"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.431948"
                                 y3="-3.466748"
                                 z3="-2.124523"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.114024"
                                 y3="0.10432"
                                 z3="1.551702"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.992344"
                                 y3="2.756977"
                                 z3="-0.370713"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.490585"
                                 y3="0.454953"
                                 z3="-0.564891"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.086079"
                                 y3="-0.746269"
                                 z3="0.33781"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.932435"
                                 y3="-2.154846"
                                 z3="0.803359"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.928713"
                                 y3="-1.962357"
                                 z3="-1.93023"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.601326"
                                 y3="-1.941826"
                                 z3="-1.1369"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.731692"
                                 y3="1.662905"
                                 z3="-2.335135"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.27749"
                                 y3="-0.506389"
                                 z3="3.100111"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.845308"
                                 y3="-0.311263"
                                 z3="-1.235886"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.766697"
                                 y3="1.69977"
                                 z3="1.390207"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2385,2.5677,1.7926;.7743,-2.7505,-.4862;2.7549,1.3227,-.4265;.9196,2.3464,-.6624;1.3726,-4.0814,.5897;-1.529,.1782,.9853;1.621,4.0144,-.8009;-2.6696,-1.3642,-.2336;-3.7773,3.3068,-.9405;-2.7694,2.1644,.0746;3.8719,-.7954,1.3413;3.3352,-.4319,-.3063;-1.041,-2.4566,.1829;.4319,-3.4667,-2.1245;.114,.1043,1.5517;-.9923,2.757,-.3707;-3.4906,.455,-.5649;1.0861,-.7463,.3378;-3.9324,-2.1548,.8034;-2.9287,-1.9624,-1.9302;2.6013,-1.9418,-1.1369;.7317,1.6629,-2.3351;.2775,-.5064,3.1001;4.8453,-.3113,-1.2359;.7667,1.6998,1.3902;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46235053</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01781492</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">0.00405776</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">0.01781492</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00405776</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06666610</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">0.02076710</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.22739"
                                 y3="2.537442"
                                 z3="1.803073"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.767757"
                                 y3="-2.733257"
                                 z3="-0.496494"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.772303"
                                 y3="1.332668"
                                 z3="-0.43393"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.935836"
                                 y3="2.351786"
                                 z3="-0.661696"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.354273"
                                 y3="-4.074267"
                                 z3="0.572454"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.53433"
                                 y3="0.205795"
                                 z3="0.936311"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.629662"
                                 y3="4.023002"
                                 z3="-0.797998"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.682887"
                                 y3="-1.382803"
                                 z3="-0.22698"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.747584"
                                 y3="3.281656"
                                 z3="-0.925801"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.74084"
                                 y3="2.132666"
                                 z3="0.088712"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.855155"
                                 y3="-0.784808"
                                 z3="1.352456"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.340761"
                                 y3="-0.425323"
                                 z3="-0.303193"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.041341"
                                 y3="-2.441026"
                                 z3="0.185956"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.425567"
                                 y3="-3.434459"
                                 z3="-2.140186"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.101615"
                                 y3="0.114928"
                                 z3="1.532171"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.976017"
                                 y3="2.749115"
                                 z3="-0.369446"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.49169"
                                 y3="0.442818"
                                 z3="-0.58783"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.076677"
                                 y3="-0.726272"
                                 z3="0.317891"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.925135"
                                 y3="-2.139878"
                                 z3="0.859169"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.982214"
                                 y3="-2.029023"
                                 z3="-1.899513"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.607309"
                                 y3="-1.938705"
                                 z3="-1.129156"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.756548"
                                 y3="1.673632"
                                 z3="-2.33763"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.223814"
                                 y3="-0.516399"
                                 z3="3.075608"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.862104"
                                 y3="-0.313338"
                                 z3="-1.214646"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.775245"
                                 y3="1.703849"
                                 z3="1.395699"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2274,2.5374,1.8031;.7678,-2.7333,-.4965;2.7723,1.3327,-.4339;.9358,2.3518,-.6617;1.3543,-4.0743,.5725;-1.5343,.2058,.9363;1.6297,4.023,-.798;-2.6829,-1.3828,-.227;-3.7476,3.2817,-.9258;-2.7408,2.1327,.0887;3.8552,-.7848,1.3525;3.3408,-.4253,-.3032;-1.0413,-2.441,.186;.4256,-3.4345,-2.1402;.1016,.1149,1.5322;-.976,2.7491,-.3694;-3.4917,.4428,-.5878;1.0767,-.7263,.3179;-3.9251,-2.1399,.8592;-2.9822,-2.029,-1.8995;2.6073,-1.9387,-1.1292;.7565,1.6736,-2.3376;.2238,-.5164,3.0756;4.8621,-.3133,-1.2146;.7752,1.7038,1.3957;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46200388</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02518034</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">0.00481699</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">0.02518034</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00481699</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01536436</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">0.00487305</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.229358"
                                 y3="2.548409"
                                 z3="1.799046"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.768897"
                                 y3="-2.737997"
                                 z3="-0.494969"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.768327"
                                 y3="1.330168"
                                 z3="-0.433349"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.933063"
                                 y3="2.351767"
                                 z3="-0.661857"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.355442"
                                 y3="-4.080093"
                                 z3="0.572882"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.531033"
                                 y3="0.193709"
                                 z3="0.945336"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.628195"
                                 y3="4.022542"
                                 z3="-0.796845"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.680926"
                                 y3="-1.379835"
                                 z3="-0.226474"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.754461"
                                 y3="3.283461"
                                 z3="-0.933127"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.74665"
                                 y3="2.139509"
                                 z3="0.084863"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.860567"
                                 y3="-0.784245"
                                 z3="1.350875"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.340415"
                                 y3="-0.426381"
                                 z3="-0.303329"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.041181"
                                 y3="-2.442708"
                                 z3="0.184346"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.424591"
                                 y3="-3.438283"
                                 z3="-2.13875"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.105278"
                                 y3="0.111195"
                                 z3="1.537131"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.979999"
                                 y3="2.755468"
                                 z3="-0.372097"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.494696"
                                 y3="0.444708"
                                 z3="-0.578311"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.081275"
                                 y3="-0.732782"
                                 z3="0.32338"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.927526"
                                 y3="-2.144859"
                                 z3="0.849057"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.972358"
                                 y3="-2.013658"
                                 z3="-1.905008"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.608331"
                                 y3="-1.940928"
                                 z3="-1.128199"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.752968"
                                 y3="1.673386"
                                 z3="-2.337555"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.234359"
                                 y3="-0.513966"
                                 z3="3.082655"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.85885"
                                 y3="-0.311666"
                                 z3="-1.219303"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.772831"
                                 y3="1.70288"
                                 z3="1.394599"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2294,2.5484,1.799;.7689,-2.738,-.495;2.7683,1.3302,-.4333;.9331,2.3518,-.6619;1.3554,-4.0801,.5729;-1.531,.1937,.9453;1.6282,4.0225,-.7968;-2.6809,-1.3798,-.2265;-3.7545,3.2835,-.9331;-2.7466,2.1395,.0849;3.8606,-.7842,1.3509;3.3404,-.4264,-.3033;-1.0412,-2.4427,.1843;.4246,-3.4383,-2.1387;.1053,.1112,1.5371;-.98,2.7555,-.3721;-3.4947,.4447,-.5783;1.0813,-.7328,.3234;-3.9275,-2.1449,.8491;-2.9724,-2.0137,-1.905;2.6083,-1.9409,-1.1282;.753,1.6734,-2.3376;.2344,-.514,3.0827;4.8589,-.3117,-1.2193;.7728,1.7029,1.3946;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46235896</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02348604</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">0.00449393</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">0.02348604</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00449393</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02073468</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">0.00639853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.233291"
                                 y3="2.556624"
                                 z3="1.789753"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.770132"
                                 y3="-2.737366"
                                 z3="-0.49657"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.769315"
                                 y3="1.328006"
                                 z3="-0.431606"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.931933"
                                 y3="2.349252"
                                 z3="-0.661357"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.357327"
                                 y3="-4.092022"
                                 z3="0.555837"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.524336"
                                 y3="0.190161"
                                 z3="0.940756"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.626837"
                                 y3="4.019778"
                                 z3="-0.802063"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.685851"
                                 y3="-1.376891"
                                 z3="-0.221419"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.757257"
                                 y3="3.28017"
                                 z3="-0.945197"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.753382"
                                 y3="2.140388"
                                 z3="0.077558"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.86928"
                                 y3="-0.78375"
                                 z3="1.35584"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.345623"
                                 y3="-0.427025"
                                 z3="-0.29752"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.038908"
                                 y3="-2.435889"
                                 z3="0.185733"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.412413"
                                 y3="-3.417548"
                                 z3="-2.145985"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.108392"
                                 y3="0.108673"
                                 z3="1.541088"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.982435"
                                 y3="2.764899"
                                 z3="-0.373523"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.505316"
                                 y3="0.440538"
                                 z3="-0.569354"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.093584"
                                 y3="-0.741184"
                                 z3="0.333672"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.92801"
                                 y3="-2.151924"
                                 z3="0.852212"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.976746"
                                 y3="-2.006537"
                                 z3="-1.901428"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.61491"
                                 y3="-1.941398"
                                 z3="-1.125358"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.745923"
                                 y3="1.663465"
                                 z3="-2.333248"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.23318"
                                 y3="-0.512275"
                                 z3="3.088762"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.861356"
                                 y3="-0.308362"
                                 z3="-1.217024"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.780528"
                                 y3="1.700016"
                                 z3="1.395441"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2333,2.5566,1.7898;.7701,-2.7374,-.4966;2.7693,1.328,-.4316;.9319,2.3493,-.6614;1.3573,-4.092,.5558;-1.5243,.1902,.9408;1.6268,4.0198,-.8021;-2.6859,-1.3769,-.2214;-3.7573,3.2802,-.9452;-2.7534,2.1404,.0776;3.8693,-.7837,1.3558;3.3456,-.427,-.2975;-1.0389,-2.4359,.1857;.4124,-3.4175,-2.146;.1084,.1087,1.5411;-.9824,2.7649,-.3735;-3.5053,.4405,-.5694;1.0936,-.7412,.3337;-3.928,-2.1519,.8522;-2.9767,-2.0065,-1.9014;2.6149,-1.9414,-1.1254;.7459,1.6635,-2.3332;.2332,-.5123,3.0888;4.8614,-.3084,-1.217;.7805,1.7,1.3954;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46274929</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01771428</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">0.00371051</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">0.01771428</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00371051</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02740296</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">0.01090944</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.242438"
                                 y3="2.574142"
                                 z3="1.775251"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.768045"
                                 y3="-2.741549"
                                 z3="-0.497842"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.768808"
                                 y3="1.322617"
                                 z3="-0.422381"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.937796"
                                 y3="2.357199"
                                 z3="-0.663944"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.348066"
                                 y3="-4.119425"
                                 z3="0.529553"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.517932"
                                 y3="0.176985"
                                 z3="0.943555"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.637835"
                                 y3="4.025939"
                                 z3="-0.788775"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.686109"
                                 y3="-1.382304"
                                 z3="-0.204945"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.778287"
                                 y3="3.274735"
                                 z3="-0.96843"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.766779"
                                 y3="2.15283"
                                 z3="0.06363"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.875484"
                                 y3="-0.789585"
                                 z3="1.359635"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.354569"
                                 y3="-0.432849"
                                 z3="-0.294461"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.037031"
                                 y3="-2.435698"
                                 z3="0.191326"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.399538"
                                 y3="-3.391769"
                                 z3="-2.156195"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.117346"
                                 y3="0.103283"
                                 z3="1.545422"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.989086"
                                 y3="2.786737"
                                 z3="-0.382381"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.496165"
                                 y3="0.435934"
                                 z3="-0.560049"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.096386"
                                 y3="-0.751508"
                                 z3="0.339397"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.92463"
                                 y3="-2.16826"
                                 z3="0.867462"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.976866"
                                 y3="-2.014267"
                                 z3="-1.885839"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.619211"
                                 y3="-1.944876"
                                 z3="-1.130199"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.748526"
                                 y3="1.684828"
                                 z3="-2.34004"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.240201"
                                 y3="-0.504568"
                                 z3="3.099473"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.870183"
                                 y3="-0.311774"
                                 z3="-1.21265"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.76853"
                                 y3="1.703004"
                                 z3="1.388427"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2424,2.5741,1.7753;.768,-2.7415,-.4978;2.7688,1.3226,-.4224;.9378,2.3572,-.6639;1.3481,-4.1194,.5296;-1.5179,.177,.9436;1.6378,4.0259,-.7888;-2.6861,-1.3823,-.2049;-3.7783,3.2747,-.9684;-2.7668,2.1528,.0636;3.8755,-.7896,1.3596;3.3546,-.4328,-.2945;-1.037,-2.4357,.1913;.3995,-3.3918,-2.1562;.1173,.1033,1.5454;-.9891,2.7867,-.3824;-3.4962,.4359,-.56;1.0964,-.7515,.3394;-3.9246,-2.1683,.8675;-2.9769,-2.0143,-1.8858;2.6192,-1.9449,-1.1302;.7485,1.6848,-2.34;.2402,-.5046,3.0995;4.8702,-.3118,-1.2127;.7685,1.703,1.3884;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46349838</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00717054</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">0.00201015</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">0.00717054</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201015</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07569562</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">0.01751437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.264953"
                                 y3="2.596076"
                                 z3="1.751869"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.763923"
                                 y3="-2.733917"
                                 z3="-0.507679"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.770007"
                                 y3="1.316391"
                                 z3="-0.419603"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.940482"
                                 y3="2.353617"
                                 z3="-0.665471"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.327141"
                                 y3="-4.156125"
                                 z3="0.468351"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.512249"
                                 y3="0.181743"
                                 z3="0.938538"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.642078"
                                 y3="4.02141"
                                 z3="-0.789444"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.687581"
                                 y3="-1.387018"
                                 z3="-0.186401"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.778887"
                                 y3="3.257219"
                                 z3="-1.005511"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.774307"
                                 y3="2.151594"
                                 z3="0.050444"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.895522"
                                 y3="-0.779106"
                                 z3="1.369124"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.368166"
                                 y3="-0.434404"
                                 z3="-0.285895"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.029816"
                                 y3="-2.428126"
                                 z3="0.20617"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.367679"
                                 y3="-3.316073"
                                 z3="-2.18339"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.121807"
                                 y3="0.100717"
                                 z3="1.551694"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.989971"
                                 y3="2.790683"
                                 z3="-0.384122"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.513014"
                                 y3="0.425407"
                                 z3="-0.542288"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.115736"
                                 y3="-0.766049"
                                 z3="0.36244"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.915382"
                                 y3="-2.179466"
                                 z3="0.895091"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.983084"
                                 y3="-2.025053"
                                 z3="-1.864489"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.636588"
                                 y3="-1.956992"
                                 z3="-1.117459"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.749786"
                                 y3="1.683253"
                                 z3="-2.341626"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.229763"
                                 y3="-0.498181"
                                 z3="3.110885"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.88173"
                                 y3="-0.308373"
                                 z3="-1.206099"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.774035"
                                 y3="1.700573"
                                 z3="1.389871"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.265,2.5961,1.7519;.7639,-2.7339,-.5077;2.77,1.3164,-.4196;.9405,2.3536,-.6655;1.3271,-4.1561,.4684;-1.5122,.1817,.9385;1.6421,4.0214,-.7894;-2.6876,-1.387,-.1864;-3.7789,3.2572,-1.0055;-2.7743,2.1516,.0504;3.8955,-.7791,1.3691;3.3682,-.4344,-.2859;-1.0298,-2.4281,.2062;.3677,-3.3161,-2.1834;.1218,.1007,1.5517;-.99,2.7907,-.3841;-3.513,.4254,-.5423;1.1157,-.766,.3624;-3.9154,-2.1795,.8951;-2.9831,-2.0251,-1.8645;2.6366,-1.957,-1.1175;.7498,1.6833,-2.3416;.2298,-.4982,3.1109;4.8817,-.3084,-1.2061;.774,1.7006,1.3899;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46360652</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00605027</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">0.00204540</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">0.00605027</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204540</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01957465</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">0.00706938</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.262954"
                                 y3="2.597537"
                                 z3="1.750379"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.766291"
                                 y3="-2.732341"
                                 z3="-0.510898"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.767517"
                                 y3="1.311613"
                                 z3="-0.425913"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.941739"
                                 y3="2.353214"
                                 z3="-0.669579"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.316516"
                                 y3="-4.1676"
                                 z3="0.453867"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.508031"
                                 y3="0.186312"
                                 z3="0.922313"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.644749"
                                 y3="4.020378"
                                 z3="-0.789161"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.693428"
                                 y3="-1.388223"
                                 z3="-0.184071"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.779191"
                                 y3="3.251734"
                                 z3="-1.005494"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.773782"
                                 y3="2.147249"
                                 z3="0.050367"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.900635"
                                 y3="-0.769195"
                                 z3="1.377844"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.375144"
                                 y3="-0.435168"
                                 z3="-0.279942"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.028709"
                                 y3="-2.419676"
                                 z3="0.198271"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.368817"
                                 y3="-3.296808"
                                 z3="-2.191889"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.122409"
                                 y3="0.101129"
                                 z3="1.548294"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.987713"
                                 y3="2.789344"
                                 z3="-0.384413"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.524536"
                                 y3="0.42246"
                                 z3="-0.531432"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.121209"
                                 y3="-0.771368"
                                 z3="0.369988"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.907949"
                                 y3="-2.18287"
                                 z3="0.911424"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.002659"
                                 y3="-2.032216"
                                 z3="-1.857971"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.645902"
                                 y3="-1.961339"
                                 z3="-1.107777"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.751138"
                                 y3="1.689591"
                                 z3="-2.348199"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.214362"
                                 y3="-0.495409"
                                 z3="3.109738"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.890169"
                                 y3="-0.308034"
                                 z3="-1.197061"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.777555"
                                 y3="1.699484"
                                 z3="1.386318"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.263,2.5975,1.7504;.7663,-2.7323,-.5109;2.7675,1.3116,-.4259;.9417,2.3532,-.6696;1.3165,-4.1676,.4539;-1.508,.1863,.9223;1.6447,4.0204,-.7892;-2.6934,-1.3882,-.1841;-3.7792,3.2517,-1.0055;-2.7738,2.1472,.0504;3.9006,-.7692,1.3778;3.3751,-.4352,-.2799;-1.0287,-2.4197,.1983;.3688,-3.2968,-2.1919;.1224,.1011,1.5483;-.9877,2.7893,-.3844;-3.5245,.4225,-.5314;1.1212,-.7714,.37;-3.9079,-2.1829,.9114;-3.0027,-2.0322,-1.858;2.6459,-1.9613,-1.1078;.7511,1.6896,-2.3482;.2144,-.4954,3.1097;4.8902,-.308,-1.1971;.7776,1.6995,1.3863;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46379272</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00596402</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">0.00185270</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">0.00596402</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185270</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06272322</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">0.01885630</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.243141"
                                 y3="2.580102"
                                 z3="1.750239"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.767254"
                                 y3="-2.727888"
                                 z3="-0.521062"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.760865"
                                 y3="1.300882"
                                 z3="-0.441174"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.946535"
                                 y3="2.357952"
                                 z3="-0.680119"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.294872"
                                 y3="-4.184484"
                                 z3="0.425636"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.506418"
                                 y3="0.214308"
                                 z3="0.880447"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.655831"
                                 y3="4.023626"
                                 z3="-0.76827"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.705306"
                                 y3="-1.395155"
                                 z3="-0.173912"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.776899"
                                 y3="3.23769"
                                 z3="-0.998331"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.764965"
                                 y3="2.131183"
                                 z3="0.04791"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.894088"
                                 y3="-0.752931"
                                 z3="1.399236"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.385407"
                                 y3="-0.437235"
                                 z3="-0.266595"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.027156"
                                 y3="-2.408008"
                                 z3="0.174433"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.381276"
                                 y3="-3.268521"
                                 z3="-2.212453"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.116909"
                                 y3="0.105239"
                                 z3="1.534255"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.979001"
                                 y3="2.78464"
                                 z3="-0.392851"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.532106"
                                 y3="0.410743"
                                 z3="-0.52253"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.118675"
                                 y3="-0.774623"
                                 z3="0.372475"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.876203"
                                 y3="-2.182596"
                                 z3="0.974147"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.061835"
                                 y3="-2.062422"
                                 z3="-1.831932"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.660072"
                                 y3="-1.96723"
                                 z3="-1.089629"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.764807"
                                 y3="1.72775"
                                 z3="-2.373083"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.174709"
                                 y3="-0.488343"
                                 z3="3.098584"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.909045"
                                 y3="-0.313149"
                                 z3="-1.168147"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.777884"
                                 y3="1.698272"
                                 z3="1.377727"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2431,2.5801,1.7502;.7673,-2.7279,-.5211;2.7609,1.3009,-.4412;.9465,2.358,-.6801;1.2949,-4.1845,.4256;-1.5064,.2143,.8804;1.6558,4.0236,-.7683;-2.7053,-1.3952,-.1739;-3.7769,3.2377,-.9983;-2.765,2.1312,.0479;3.8941,-.7529,1.3992;3.3854,-.4372,-.2666;-1.0272,-2.408,.1744;.3813,-3.2685,-2.2125;.1169,.1052,1.5343;-.979,2.7846,-.3929;-3.5321,.4107,-.5225;1.1187,-.7746,.3725;-3.8762,-2.1826,.9741;-3.0618,-2.0624,-1.8319;2.6601,-1.9672,-1.0896;.7648,1.7277,-2.3731;.1747,-.4883,3.0986;4.909,-.3131,-1.1681;.7779,1.6983,1.3777;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46421471</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00849320</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">0.00214872</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">0.00849320</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214872</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06367428</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">0.01811134</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.234072"
                                 y3="2.568184"
                                 z3="1.740631"/>
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                                 id="a2"
                                 x3="0.763459"
                                 y3="-2.718121"
                                 z3="-0.533916"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.76035"
                                 y3="1.295541"
                                 z3="-0.448218"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.953694"
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                                 z3="-0.685379"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.280364"
                                 y3="-4.195015"
                                 z3="0.387082"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.502901"
                                 y3="0.227285"
                                 z3="0.8476"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.666485"
                                 y3="4.02866"
                                 z3="-0.746343"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.717485"
                                 y3="-1.404397"
                                 z3="-0.156533"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.767035"
                                 y3="3.22055"
                                 z3="-1.008589"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.755354"
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                                 z3="0.040389"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.886315"
                                 y3="-0.746557"
                                 z3="1.415349"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.392423"
                                 y3="-0.438153"
                                 z3="-0.256232"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.024316"
                                 y3="-2.397702"
                                 z3="0.167793"/>
                           <atom elementType="O"
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                                 x3="0.381642"
                                 y3="-3.221837"
                                 z3="-2.237305"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.11178"
                                 y3="0.107829"
                                 z3="1.524217"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.970793"
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                                 z3="-0.400788"/>
                           <atom elementType="O"
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                                 x3="-3.536371"
                                 y3="0.39839"
                                 z3="-0.524271"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.116419"
                                 y3="-0.77503"
                                 z3="0.373775"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.853149"
                                 y3="-2.174343"
                                 z3="1.037821"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.113854"
                                 y3="-2.105644"
                                 z3="-1.792516"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.670574"
                                 y3="-1.969408"
                                 z3="-1.079932"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.783625"
                                 y3="1.759988"
                                 z3="-2.389591"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.140596"
                                 y3="-0.485099"
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                           <atom elementType="O"
                                 id="a24"
                                 x3="4.923815"
                                 y3="-0.317239"
                                 z3="-1.144689"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.778987"
                                 y3="1.695925"
                                 z3="1.375581"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2341,2.5682,1.7406;.7635,-2.7181,-.5339;2.7603,1.2955,-.4482;.9537,2.364,-.6854;1.2804,-4.195,.3871;-1.5029,.2273,.8476;1.6665,4.0287,-.7463;-2.7175,-1.4044,-.1565;-3.767,3.2205,-1.0086;-2.7554,2.1156,.0404;3.8863,-.7466,1.4153;3.3924,-.4382,-.2562;-1.0243,-2.3977,.1678;.3816,-3.2218,-2.2373;.1118,.1078,1.5242;-.9708,2.7764,-.4008;-3.5364,.3984,-.5243;1.1164,-.775,.3738;-3.8531,-2.1743,1.0378;-3.1139,-2.1056,-1.7925;2.6706,-1.9694,-1.0799;.7836,1.76,-2.3896;.1406,-.4851,3.0891;4.9238,-.3172,-1.1447;.779,1.6959,1.3756;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46439590</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01119271</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">0.00272604</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">0.01119271</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272604</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03672766</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">0.01067216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.225286"
                                 y3="2.561945"
                                 z3="1.735052"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.762332"
                                 y3="-2.715046"
                                 z3="-0.54115"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.757498"
                                 y3="1.29094"
                                 z3="-0.453871"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.957317"
                                 y3="2.369999"
                                 z3="-0.689115"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.271261"
                                 y3="-4.201519"
                                 z3="0.369139"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.499081"
                                 y3="0.227586"
                                 z3="0.828248"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.673184"
                                 y3="4.033497"
                                 z3="-0.729332"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.725023"
                                 y3="-1.40942"
                                 z3="-0.146409"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.762332"
                                 y3="3.210826"
                                 z3="-1.014728"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.749875"
                                 y3="2.107109"
                                 z3="0.035201"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.880687"
                                 y3="-0.741951"
                                 z3="1.425141"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.395214"
                                 y3="-0.439132"
                                 z3="-0.250035"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.023687"
                                 y3="-2.391851"
                                 z3="0.159141"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.386509"
                                 y3="-3.200114"
                                 z3="-2.251297"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.109814"
                                 y3="0.108084"
                                 z3="1.518316"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.967181"
                                 y3="2.773128"
                                 z3="-0.40708"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.540296"
                                 y3="0.391729"
                                 z3="-0.522769"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.115906"
                                 y3="-0.777441"
                                 z3="0.374402"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.839523"
                                 y3="-2.168015"
                                 z3="1.074549"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.146687"
                                 y3="-2.128561"
                                 z3="-1.76883"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.677155"
                                 y3="-1.970498"
                                 z3="-1.073304"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.79552"
                                 y3="1.785826"
                                 z3="-2.401517"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.122785"
                                 y3="-0.482082"
                                 z3="3.08403"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.930943"
                                 y3="-0.319779"
                                 z3="-1.131316"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.778046"
                                 y3="1.694542"
                                 z3="1.372536"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2253,2.5619,1.7351;.7623,-2.715,-.5412;2.7575,1.2909,-.4539;.9573,2.37,-.6891;1.2713,-4.2015,.3691;-1.4991,.2276,.8282;1.6732,4.0335,-.7293;-2.725,-1.4094,-.1464;-3.7623,3.2108,-1.0147;-2.7499,2.1071,.0352;3.8807,-.742,1.4251;3.3952,-.4391,-.25;-1.0237,-2.3919,.1591;.3865,-3.2001,-2.2513;.1098,.1081,1.5183;-.9672,2.7731,-.4071;-3.5403,.3917,-.5228;1.1159,-.7774,.3744;-3.8395,-2.168,1.0745;-3.1467,-2.1286,-1.7688;2.6772,-1.9705,-1.0733;.7955,1.7858,-2.4015;.1228,-.4821,3.084;4.9309,-.3198,-1.1313;.778,1.6945,1.3725;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46459972</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01077849</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">0.00286320</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">0.01077849</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286320</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03247982</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">0.01002873</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.222529"
                                 y3="2.561735"
                                 z3="1.722926"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.759453"
                                 y3="-2.713866"
                                 z3="-0.548964"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.751241"
                                 y3="1.286188"
                                 z3="-0.456505"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.958261"
                                 y3="2.379599"
                                 z3="-0.689062"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.264602"
                                 y3="-4.207214"
                                 z3="0.352789"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.493858"
                                 y3="0.218965"
                                 z3="0.82158"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.677162"
                                 y3="4.041984"
                                 z3="-0.702566"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.728482"
                                 y3="-1.414114"
                                 z3="-0.133779"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.759695"
                                 y3="3.202966"
                                 z3="-1.031729"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.74903"
                                 y3="2.102488"
                                 z3="0.024253"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.875121"
                                 y3="-0.742046"
                                 z3="1.430341"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.393478"
                                 y3="-0.441196"
                                 z3="-0.246837"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.023349"
                                 y3="-2.391045"
                                 z3="0.155717"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.388821"
                                 y3="-3.182311"
                                 z3="-2.265202"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.11148"
                                 y3="0.105901"
                                 z3="1.516149"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.968133"
                                 y3="2.770641"
                                 z3="-0.417368"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.540033"
                                 y3="0.385829"
                                 z3="-0.523678"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.118707"
                                 y3="-0.782792"
                                 z3="0.375169"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.831762"
                                 y3="-2.156662"
                                 z3="1.106098"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.170122"
                                 y3="-2.149891"
                                 z3="-1.743375"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.681935"
                                 y3="-1.973053"
                                 z3="-1.068382"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.811429"
                                 y3="1.818306"
                                 z3="-2.411239"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.122255"
                                 y3="-0.48021"
                                 z3="3.082617"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.932017"
                                 y3="-0.3238"
                                 z3="-1.124737"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.776229"
                                 y3="1.693397"
                                 z3="1.370784"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2225,2.5617,1.7229;.7595,-2.7139,-.549;2.7512,1.2862,-.4565;.9583,2.3796,-.6891;1.2646,-4.2072,.3528;-1.4939,.219,.8216;1.6772,4.042,-.7026;-2.7285,-1.4141,-.1338;-3.7597,3.203,-1.0317;-2.749,2.1025,.0243;3.8751,-.742,1.4303;3.3935,-.4412,-.2468;-1.0233,-2.391,.1557;.3888,-3.1823,-2.2652;.1115,.1059,1.5161;-.9681,2.7706,-.4174;-3.54,.3858,-.5237;1.1187,-.7828,.3752;-3.8318,-2.1567,1.1061;-3.1701,-2.1499,-1.7434;2.6819,-1.9731,-1.0684;.8114,1.8183,-2.4112;.1223,-.4802,3.0826;4.932,-.3238,-1.1247;.7762,1.6934,1.3708;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46495763</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00954903</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">0.00252066</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">0.00954903</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252066</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06401931</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">0.02037660</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.226882"
                                 y3="2.561674"
                                 z3="1.695527"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.753944"
                                 y3="-2.708596"
                                 z3="-0.564278"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.742979"
                                 y3="1.276734"
                                 z3="-0.462549"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.960628"
                                 y3="2.398559"
                                 z3="-0.685389"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.250871"
                                 y3="-4.217242"
                                 z3="0.317955"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.486527"
                                 y3="0.215377"
                                 z3="0.81003"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.685251"
                                 y3="4.057956"
                                 z3="-0.646943"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.734557"
                                 y3="-1.425072"
                                 z3="-0.110224"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.75053"
                                 y3="3.186472"
                                 z3="-1.069349"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.749255"
                                 y3="2.090925"
                                 z3="0.001879"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.865245"
                                 y3="-0.742903"
                                 z3="1.439846"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.390584"
                                 y3="-0.446272"
                                 z3="-0.2414"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.022469"
                                 y3="-2.392467"
                                 z3="0.151022"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.38681"
                                 y3="-3.140926"
                                 z3="-2.291419"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.115154"
                                 y3="0.103231"
                                 z3="1.510999"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.96936"
                                 y3="2.76261"
                                 z3="-0.435517"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.539559"
                                 y3="0.372147"
                                 z3="-0.529416"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.128821"
                                 y3="-0.791757"
                                 z3="0.377099"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.813837"
                                 y3="-2.133369"
                                 z3="1.168956"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.217242"
                                 y3="-2.198505"
                                 z3="-1.690266"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.689845"
                                 y3="-1.980136"
                                 z3="-1.061226"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.838706"
                                 y3="1.882325"
                                 z3="-2.425494"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.123902"
                                 y3="-0.478181"
                                 z3="3.078036"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.934945"
                                 y3="-0.334128"
                                 z3="-1.112107"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.777729"
                                 y3="1.691345"
                                 z3="1.369227"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2269,2.5617,1.6955;.7539,-2.7086,-.5643;2.743,1.2767,-.4625;.9606,2.3986,-.6854;1.2509,-4.2172,.318;-1.4865,.2154,.81;1.6853,4.058,-.6469;-2.7346,-1.4251,-.1102;-3.7505,3.1865,-1.0693;-2.7493,2.0909,.0019;3.8652,-.7429,1.4398;3.3906,-.4463,-.2414;-1.0225,-2.3925,.151;.3868,-3.1409,-2.2914;.1152,.1032,1.511;-.9694,2.7626,-.4355;-3.5396,.3721,-.5294;1.1288,-.7918,.3771;-3.8138,-2.1334,1.169;-3.2172,-2.1985,-1.6903;2.6898,-1.9801,-1.0612;.8387,1.8823,-2.4255;.1239,-.4782,3.078;4.9349,-.3341,-1.1121;.7777,1.6913,1.3692;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46535950</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00944281</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">0.00260244</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">0.00944281</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00260244</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04558880</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">0.01396955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.232686"
                                 y3="2.559499"
                                 z3="1.676799"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.751231"
                                 y3="-2.703045"
                                 z3="-0.575528"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.741626"
                                 y3="1.272382"
                                 z3="-0.46667"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.96442"
                                 y3="2.409484"
                                 z3="-0.682136"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.243617"
                                 y3="-4.223294"
                                 z3="0.28978"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.481339"
                                 y3="0.215726"
                                 z3="0.797885"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.690722"
                                 y3="4.067149"
                                 z3="-0.615513"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.741582"
                                 y3="-1.432368"
                                 z3="-0.093721"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.740739"
                                 y3="3.173219"
                                 z3="-1.093207"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.747013"
                                 y3="2.080626"
                                 z3="-0.012002"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.859056"
                                 y3="-0.742751"
                                 z3="1.447041"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.390837"
                                 y3="-0.448735"
                                 z3="-0.237092"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.021936"
                                 y3="-2.39119"
                                 z3="0.148509"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.383099"
                                 y3="-3.112028"
                                 z3="-2.30832"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.116563"
                                 y3="0.102838"
                                 z3="1.507186"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.966393"
                                 y3="2.757892"
                                 z3="-0.444523"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.541033"
                                 y3="0.361097"
                                 z3="-0.537068"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.1332"
                                 y3="-0.796407"
                                 z3="0.378649"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.801161"
                                 y3="-2.116894"
                                 z3="1.214545"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.2544"
                                 y3="-2.232969"
                                 z3="-1.651101"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.693823"
                                 y3="-1.98176"
                                 z3="-1.059687"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.855776"
                                 y3="1.91949"
                                 z3="-2.43153"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.117339"
                                 y3="-0.479634"
                                 z3="3.073752"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.93988"
                                 y3="-0.338671"
                                 z3="-1.10049"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.782292"
                                 y3="1.690147"
                                 z3="1.369443"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2327,2.5595,1.6768;.7512,-2.703,-.5755;2.7416,1.2724,-.4667;.9644,2.4095,-.6821;1.2436,-4.2233,.2898;-1.4813,.2157,.7979;1.6907,4.0671,-.6155;-2.7416,-1.4324,-.0937;-3.7407,3.1732,-1.0932;-2.747,2.0806,-.012;3.8591,-.7428,1.447;3.3908,-.4487,-.2371;-1.0219,-2.3912,.1485;.3831,-3.112,-2.3083;.1166,.1028,1.5072;-.9664,2.7579,-.4445;-3.541,.3611,-.5371;1.1332,-.7964,.3786;-3.8012,-2.1169,1.2145;-3.2544,-2.233,-1.6511;2.6938,-1.9818,-1.0597;.8558,1.9195,-2.4315;.1173,-.4796,3.0738;4.9399,-.3387,-1.1005;.7823,1.6901,1.3694;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46556016</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00989229</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">0.00263088</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">0.00989229</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263088</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08005678</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">0.02526953</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.250784"
                                 y3="2.558275"
                                 z3="1.641038"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.746846"
                                 y3="-2.693596"
                                 z3="-0.594663"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.741521"
                                 y3="1.265712"
                                 z3="-0.471577"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.972026"
                                 y3="2.427145"
                                 z3="-0.674695"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.234106"
                                 y3="-4.235285"
                                 z3="0.235182"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.474831"
                                 y3="0.221417"
                                 z3="0.778767"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.700038"
                                 y3="4.081382"
                                 z3="-0.561713"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.749889"
                                 y3="-1.446972"
                                 z3="-0.066838"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.723852"
                                 y3="3.146835"
                                 z3="-1.140154"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.743514"
                                 y3="2.065353"
                                 z3="-0.036813"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.847067"
                                 y3="-0.746726"
                                 z3="1.458327"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.393158"
                                 y3="-0.453477"
                                 z3="-0.230459"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.021681"
                                 y3="-2.391969"
                                 z3="0.146158"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.370454"
                                 y3="-3.056531"
                                 z3="-2.335804"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.116514"
                                 y3="0.102156"
                                 z3="1.501237"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.960896"
                                 y3="2.754002"
                                 z3="-0.455091"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.534657"
                                 y3="0.341458"
                                 z3="-0.55348"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.139556"
                                 y3="-0.803129"
                                 z3="0.38127"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.771533"
                                 y3="-2.083242"
                                 z3="1.294602"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.32087"
                                 y3="-2.298638"
                                 z3="-1.57675"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.696358"
                                 y3="-1.982144"
                                 z3="-1.063273"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.88534"
                                 y3="1.979654"
                                 z3="-2.437918"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.105238"
                                 y3="-0.483656"
                                 z3="3.067003"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.950235"
                                 y3="-0.345695"
                                 z3="-1.079755"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.789248"
                                 y3="1.687472"
                                 z3="1.370397"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2508,2.5583,1.641;.7468,-2.6936,-.5947;2.7415,1.2657,-.4716;.972,2.4271,-.6747;1.2341,-4.2353,.2352;-1.4748,.2214,.7788;1.7,4.0814,-.5617;-2.7499,-1.447,-.0668;-3.7239,3.1468,-1.1402;-2.7435,2.0654,-.0368;3.8471,-.7467,1.4583;3.3932,-.4535,-.2305;-1.0217,-2.392,.1462;.3705,-3.0565,-2.3358;.1165,.1022,1.5012;-.9609,2.754,-.4551;-3.5347,.3415,-.5535;1.1396,-.8031,.3813;-3.7715,-2.0832,1.2946;-3.3209,-2.2986,-1.5768;2.6964,-1.9821,-1.0633;.8853,1.9797,-2.4379;.1052,-.4837,3.067;4.9502,-.3457,-1.0798;.7892,1.6875,1.3704;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46574006</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01032400</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">0.00285692</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">0.01032400</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00285692</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04086975</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">0.01343584</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.264996"
                                 y3="2.557997"
                                 z3="1.619593"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.74627"
                                 y3="-2.691793"
                                 z3="-0.605238"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.744329"
                                 y3="1.266038"
                                 z3="-0.473475"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.976839"
                                 y3="2.438788"
                                 z3="-0.66771"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.235895"
                                 y3="-4.23933"
                                 z3="0.211734"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.470368"
                                 y3="0.217242"
                                 z3="0.774601"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.702982"
                                 y3="4.092021"
                                 z3="-0.530929"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.755796"
                                 y3="-1.454264"
                                 z3="-0.053727"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.713476"
                                 y3="3.133498"
                                 z3="-1.166527"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.741144"
                                 y3="2.058374"
                                 z3="-0.051289"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.839446"
                                 y3="-0.750591"
                                 z3="1.461436"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.392317"
                                 y3="-0.455138"
                                 z3="-0.228894"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.023653"
                                 y3="-2.39486"
                                 z3="0.14365"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.364029"
                                 y3="-3.045324"
                                 z3="-2.346977"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.118076"
                                 y3="0.102053"
                                 z3="1.499845"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.956652"
                                 y3="2.755147"
                                 z3="-0.458409"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.527348"
                                 y3="0.331449"
                                 z3="-0.56818"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.140194"
                                 y3="-0.806892"
                                 z3="0.380952"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.76062"
                                 y3="-2.058494"
                                 z3="1.334691"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.359207"
                                 y3="-2.333117"
                                 z3="-1.53588"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.692397"
                                 y3="-1.976938"
                                 z3="-1.072053"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.903207"
                                 y3="2.014882"
                                 z3="-2.437661"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.104297"
                                 y3="-0.490094"
                                 z3="3.064204"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.953438"
                                 y3="-0.347942"
                                 z3="-1.070824"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.794745"
                                 y3="1.687088"
                                 z3="1.372068"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.265,2.558,1.6196;.7463,-2.6918,-.6052;2.7443,1.266,-.4735;.9768,2.4388,-.6677;1.2359,-4.2393,.2117;-1.4704,.2172,.7746;1.703,4.092,-.5309;-2.7558,-1.4543,-.0537;-3.7135,3.1335,-1.1665;-2.7411,2.0584,-.0513;3.8394,-.7506,1.4614;3.3923,-.4551,-.2289;-1.0237,-2.3949,.1436;.364,-3.0453,-2.347;.1181,.1021,1.4998;-.9567,2.7551,-.4584;-3.5273,.3314,-.5682;1.1402,-.8069,.381;-3.7606,-2.0585,1.3347;-3.3592,-2.3331,-1.5359;2.6924,-1.9769,-1.0721;.9032,2.0149,-2.4377;.1043,-.4901,3.0642;4.9534,-.3479,-1.0708;.7947,1.6871,1.3721;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46596805</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00788252</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">0.00256460</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">0.00788252</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00256460</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03543639</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">0.01305968</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.295376"
                                 y3="2.564166"
                                 z3="1.592443"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.745795"
                                 y3="-2.693166"
                                 z3="-0.613567"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.752906"
                                 y3="1.27242"
                                 z3="-0.464171"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.982915"
                                 y3="2.442976"
                                 z3="-0.656269"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.248274"
                                 y3="-4.245837"
                                 z3="0.184047"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.468277"
                                 y3="0.207096"
                                 z3="0.792541"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.697943"
                                 y3="4.100733"
                                 z3="-0.517262"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.755964"
                                 y3="-1.458882"
                                 z3="-0.041666"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.70605"
                                 y3="3.120011"
                                 z3="-1.201964"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.740415"
                                 y3="2.060115"
                                 z3="-0.067641"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.840736"
                                 y3="-0.760867"
                                 z3="1.455366"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.391379"
                                 y3="-0.452906"
                                 z3="-0.231136"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.025562"
                                 y3="-2.402711"
                                 z3="0.152893"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.34238"
                                 y3="-3.041335"
                                 z3="-2.350663"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.119631"
                                 y3="0.101869"
                                 z3="1.510918"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.951873"
                                 y3="2.767363"
                                 z3="-0.45064"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.50438"
                                 y3="0.324829"
                                 z3="-0.592094"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.135216"
                                 y3="-0.810012"
                                 z3="0.385061"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.764753"
                                 y3="-2.029894"
                                 z3="1.357491"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.374691"
                                 y3="-2.35587"
                                 z3="-1.507049"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.679939"
                                 y3="-1.963666"
                                 z3="-1.093773"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.917551"
                                 y3="2.021332"
                                 z3="-2.426108"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.116569"
                                 y3="-0.503243"
                                 z3="3.072256"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.950739"
                                 y3="-0.343224"
                                 z3="-1.074673"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.800567"
                                 y3="1.688502"
                                 z3="1.38066"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.2954,2.5642,1.5924;.7458,-2.6932,-.6136;2.7529,1.2724,-.4642;.9829,2.443,-.6563;1.2483,-4.2458,.184;-1.4683,.2071,.7925;1.6979,4.1007,-.5173;-2.756,-1.4589,-.0417;-3.706,3.12,-1.202;-2.7404,2.0601,-.0676;3.8407,-.7609,1.4554;3.3914,-.4529,-.2311;-1.0256,-2.4027,.1529;.3424,-3.0413,-2.3507;.1196,.1019,1.5109;-.9519,2.7674,-.4506;-3.5044,.3248,-.5921;1.1352,-.81,.3851;-3.7648,-2.0299,1.3575;-3.3747,-2.3559,-1.507;2.6799,-1.9637,-1.0938;.9176,2.0213,-2.4261;.1166,-.5032,3.0723;4.9507,-.3432,-1.0747;.8006,1.6885,1.3807;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46613317</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00638520</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">0.00177928</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">0.00638520</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00177928</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02787643</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">0.00936534</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.309116"
                                 y3="2.562274"
                                 z3="1.57338"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.745163"
                                 y3="-2.69039"
                                 z3="-0.620066"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.75589"
                                 y3="1.273285"
                                 z3="-0.461099"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.987159"
                                 y3="2.446205"
                                 z3="-0.649469"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.251545"
                                 y3="-4.248743"
                                 z3="0.164116"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.466224"
                                 y3="0.205969"
                                 z3="0.795872"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.698472"
                                 y3="4.104569"
                                 z3="-0.499555"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.757999"
                                 y3="-1.463443"
                                 z3="-0.033665"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.697222"
                                 y3="3.110543"
                                 z3="-1.224576"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.738383"
                                 y3="2.055416"
                                 z3="-0.080148"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.840184"
                                 y3="-0.765722"
                                 z3="1.454757"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.390527"
                                 y3="-0.452171"
                                 z3="-0.230679"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.026499"
                                 y3="-2.406904"
                                 z3="0.154271"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.33113"
                                 y3="-3.024473"
                                 z3="-2.357429"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.118671"
                                 y3="0.102009"
                                 z3="1.513657"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.94758"
                                 y3="2.77006"
                                 z3="-0.447553"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.494924"
                                 y3="0.317487"
                                 z3="-0.608075"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.135586"
                                 y3="-0.811821"
                                 z3="0.388184"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.757857"
                                 y3="-2.009624"
                                 z3="1.381484"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.397446"
                                 y3="-2.378539"
                                 z3="-1.479173"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.675538"
                                 y3="-1.957281"
                                 z3="-1.101137"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.924618"
                                 y3="2.032978"
                                 z3="-2.42194"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.119615"
                                 y3="-0.506449"
                                 z3="3.073684"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.950235"
                                 y3="-0.342739"
                                 z3="-1.073816"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.804117"
                                 y3="1.687305"
                                 z3="1.383974"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3091,2.5623,1.5734;.7452,-2.6904,-.6201;2.7559,1.2733,-.4611;.9872,2.4462,-.6495;1.2515,-4.2487,.1641;-1.4662,.206,.7959;1.6985,4.1046,-.4996;-2.758,-1.4634,-.0337;-3.6972,3.1105,-1.2246;-2.7384,2.0554,-.0801;3.8402,-.7657,1.4548;3.3905,-.4522,-.2307;-1.0265,-2.4069,.1543;.3311,-3.0245,-2.3574;.1187,.102,1.5137;-.9476,2.7701,-.4476;-3.4949,.3175,-.6081;1.1356,-.8118,.3882;-3.7579,-2.0096,1.3815;-3.3974,-2.3785,-1.4792;2.6755,-1.9573,-1.1011;.9246,2.033,-2.4219;.1196,-.5064,3.0737;4.9502,-.3427,-1.0738;.8041,1.6873,1.384;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46608550</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00611105</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">0.00160273</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">0.00611105</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160273</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03314234</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">0.01135350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.328887"
                                 y3="2.559665"
                                 z3="1.548903"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.742279"
                                 y3="-2.68339"
                                 z3="-0.626805"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.760274"
                                 y3="1.277086"
                                 z3="-0.449405"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.992578"
                                 y3="2.442268"
                                 z3="-0.64088"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.253435"
                                 y3="-4.2527"
                                 z3="0.132927"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.464746"
                                 y3="0.201938"
                                 z3="0.807702"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.698184"
                                 y3="4.103167"
                                 z3="-0.492006"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.75901"
                                 y3="-1.467409"
                                 z3="-0.023735"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.686786"
                                 y3="3.098822"
                                 z3="-1.254543"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.736455"
                                 y3="2.050898"
                                 z3="-0.09571"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.847689"
                                 y3="-0.77191"
                                 z3="1.451139"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.390793"
                                 y3="-0.448379"
                                 z3="-0.230638"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.026521"
                                 y3="-2.411604"
                                 z3="0.163416"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.309212"
                                 y3="-2.991331"
                                 z3="-2.3642"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.117338"
                                 y3="0.101571"
                                 z3="1.521912"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.94177"
                                 y3="2.77733"
                                 z3="-0.43903"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.479575"
                                 y3="0.30953"
                                 z3="-0.628915"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.136732"
                                 y3="-0.813112"
                                 z3="0.396024"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.757231"
                                 y3="-1.989935"
                                 z3="1.400944"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.413019"
                                 y3="-2.397923"
                                 z3="-1.452779"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.671121"
                                 y3="-1.947498"
                                 z3="-1.108601"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.928274"
                                 y3="2.023621"
                                 z3="-2.412715"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.126766"
                                 y3="-0.507628"
                                 z3="3.080693"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.94742"
                                 y3="-0.338248"
                                 z3="-1.079602"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.807103"
                                 y3="1.684967"
                                 z3="1.390904"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3289,2.5597,1.5489;.7423,-2.6834,-.6268;2.7603,1.2771,-.4494;.9926,2.4423,-.6409;1.2534,-4.2527,.1329;-1.4647,.2019,.8077;1.6982,4.1032,-.492;-2.759,-1.4674,-.0237;-3.6868,3.0988,-1.2545;-2.7365,2.0509,-.0957;3.8477,-.7719,1.4511;3.3908,-.4484,-.2306;-1.0265,-2.4116,.1634;.3092,-2.9913,-2.3642;.1173,.1016,1.5219;-.9418,2.7773,-.439;-3.4796,.3095,-.6289;1.1367,-.8131,.396;-3.7572,-1.9899,1.4009;-3.413,-2.3979,-1.4528;2.6711,-1.9475,-1.1086;.9283,2.0236,-2.4127;.1268,-.5076,3.0807;4.9474,-.3382,-1.0796;.8071,1.685,1.3909;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46593786</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00563295</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">0.00171269</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">0.00563295</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00171269</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04849017</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">0.01601011</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.349815"
                                 y3="2.55835"
                                 z3="1.517905"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.737139"
                                 y3="-2.676391"
                                 z3="-0.638943"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.761722"
                                 y3="1.27714"
                                 z3="-0.445009"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.997177"
                                 y3="2.449787"
                                 z3="-0.633851"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.246704"
                                 y3="-4.260601"
                                 z3="0.090386"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.461224"
                                 y3="0.201663"
                                 z3="0.810103"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.702044"
                                 y3="4.108414"
                                 z3="-0.459689"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.761226"
                                 y3="-1.476061"
                                 z3="-0.005746"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.67425"
                                 y3="3.080579"
                                 z3="-1.292649"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.736398"
                                 y3="2.04164"
                                 z3="-0.116311"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.846262"
                                 y3="-0.775414"
                                 z3="1.453337"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.390491"
                                 y3="-0.449856"
                                 z3="-0.228736"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.027158"
                                 y3="-2.416935"
                                 z3="0.169141"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.291713"
                                 y3="-2.949905"
                                 z3="-2.378661"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.119108"
                                 y3="0.101468"
                                 z3="1.524424"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.93873"
                                 y3="2.772435"
                                 z3="-0.442317"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.469084"
                                 y3="0.294573"
                                 z3="-0.646323"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.140386"
                                 y3="-0.818069"
                                 z3="0.40189"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.743422"
                                 y3="-1.963092"
                                 z3="1.442183"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.44359"
                                 y3="-2.432195"
                                 z3="-1.404289"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.669614"
                                 y3="-1.946238"
                                 z3="-1.11292"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.946653"
                                 y3="2.054635"
                                 z3="-2.412249"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.131938"
                                 y3="-0.508085"
                                 z3="3.083311"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.948666"
                                 y3="-0.34185"
                                 z3="-1.075288"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.810479"
                                 y3="1.683807"
                                 z3="1.395299"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3498,2.5583,1.5179;.7371,-2.6764,-.6389;2.7617,1.2771,-.445;.9972,2.4498,-.6339;1.2467,-4.2606,.0904;-1.4612,.2017,.8101;1.702,4.1084,-.4597;-2.7612,-1.4761,-.0057;-3.6742,3.0806,-1.2926;-2.7364,2.0416,-.1163;3.8463,-.7754,1.4533;3.3905,-.4499,-.2287;-1.0272,-2.4169,.1691;.2917,-2.9499,-2.3787;.1191,.1015,1.5244;-.9387,2.7724,-.4423;-3.4691,.2946,-.6463;1.1404,-.8181,.4019;-3.7434,-1.9631,1.4422;-3.4436,-2.4322,-1.4043;2.6696,-1.9462,-1.1129;.9467,2.0546,-2.4122;.1319,-.5081,3.0833;4.9487,-.3418,-1.0753;.8105,1.6838,1.3953;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46581503</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00645605</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">0.00193134</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">0.00645605</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193134</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03328077</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">0.00846939</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.358323"
                                 y3="2.556018"
                                 z3="1.505233"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.733497"
                                 y3="-2.667196"
                                 z3="-0.645854"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.765367"
                                 y3="1.276659"
                                 z3="-0.441646"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.000467"
                                 y3="2.448947"
                                 z3="-0.631661"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.242629"
                                 y3="-4.262315"
                                 z3="0.060304"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.461388"
                                 y3="0.207316"
                                 z3="0.806581"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.706076"
                                 y3="4.107462"
                                 z3="-0.459172"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.762205"
                                 y3="-1.478433"
                                 z3="0.007476"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.664928"
                                 y3="3.070723"
                                 z3="-1.309465"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.733533"
                                 y3="2.036429"
                                 z3="-0.123726"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.846073"
                                 y3="-0.780721"
                                 z3="1.455067"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.39384"
                                 y3="-0.450158"
                                 z3="-0.226834"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.023479"
                                 y3="-2.415164"
                                 z3="0.175888"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.279727"
                                 y3="-2.916625"
                                 z3="-2.386648"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.116705"
                                 y3="0.101712"
                                 z3="1.527068"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.935622"
                                 y3="2.76772"
                                 z3="-0.440768"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.466267"
                                 y3="0.28431"
                                 z3="-0.654704"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.137486"
                                 y3="-0.818226"
                                 z3="0.406215"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.737752"
                                 y3="-1.958139"
                                 z3="1.462425"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.451258"
                                 y3="-2.446282"
                                 z3="-1.38032"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.669994"
                                 y3="-1.941775"
                                 z3="-1.115759"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.951937"
                                 y3="2.052276"
                                 z3="-2.409247"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.121467"
                                 y3="-0.506784"
                                 z3="3.086346"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.952904"
                                 y3="-0.340078"
                                 z3="-1.070894"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.811786"
                                 y3="1.682123"
                                 z3="1.399096"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3583,2.556,1.5052;.7335,-2.6672,-.6459;2.7654,1.2767,-.4416;1.0005,2.4489,-.6317;1.2426,-4.2623,.0603;-1.4614,.2073,.8066;1.7061,4.1075,-.4592;-2.7622,-1.4784,.0075;-3.6649,3.0707,-1.3095;-2.7335,2.0364,-.1237;3.8461,-.7807,1.4551;3.3938,-.4502,-.2268;-1.0235,-2.4152,.1759;.2797,-2.9166,-2.3866;.1167,.1017,1.5271;-.9356,2.7677,-.4408;-3.4663,.2843,-.6547;1.1375,-.8182,.4062;-3.7378,-1.9581,1.4624;-3.4513,-2.4463,-1.3803;2.67,-1.9418,-1.1158;.9519,2.0523,-2.4092;.1215,-.5068,3.0863;4.9529,-.3401,-1.0709;.8118,1.6821,1.3991;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">65</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46582069</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00509750</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">0.00167441</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">0.00509750</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00167441</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06196801</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">0.01979527</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.329546"
                                 y3="2.558737"
                                 z3="1.541613"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.740131"
                                 y3="-2.674847"
                                 z3="-0.631511"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.759614"
                                 y3="1.276449"
                                 z3="-0.445144"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.995919"
                                 y3="2.438837"
                                 z3="-0.642375"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.242984"
                                 y3="-4.25758"
                                 z3="0.10606"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465984"
                                 y3="0.200848"
                                 z3="0.811333"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.705655"
                                 y3="4.098733"
                                 z3="-0.500209"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.761457"
                                 y3="-1.467356"
                                 z3="-0.016506"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.676529"
                                 y3="3.09142"
                                 z3="-1.266512"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.732746"
                                 y3="2.0461"
                                 z3="-0.10006"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.855762"
                                 y3="-0.765793"
                                 z3="1.451829"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.392487"
                                 y3="-0.446101"
                                 z3="-0.228777"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.026904"
                                 y3="-2.413756"
                                 z3="0.165021"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.303403"
                                 y3="-2.95573"
                                 z3="-2.372081"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.117159"
                                 y3="0.101659"
                                 z3="1.527814"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.93679"
                                 y3="2.766066"
                                 z3="-0.434406"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.48942"
                                 y3="0.302609"
                                 z3="-0.629824"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.135433"
                                 y3="-0.818079"
                                 z3="0.408802"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.761631"
                                 y3="-1.99261"
                                 z3="1.405873"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.412848"
                                 y3="-2.404559"
                                 z3="-1.442288"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.675728"
                                 y3="-1.945763"
                                 z3="-1.100332"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.929984"
                                 y3="2.016012"
                                 z3="-2.412629"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.122746"
                                 y3="-0.496001"
                                 z3="3.09079"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.94513"
                                 y3="-0.333899"
                                 z3="-1.083897"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.806921"
                                 y3="1.684405"
                                 z3="1.392415"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3295,2.5587,1.5416;.7401,-2.6748,-.6315;2.7596,1.2764,-.4451;.9959,2.4388,-.6424;1.243,-4.2576,.1061;-1.466,.2008,.8113;1.7057,4.0987,-.5002;-2.7615,-1.4674,-.0165;-3.6765,3.0914,-1.2665;-2.7327,2.0461,-.1001;3.8558,-.7658,1.4518;3.3925,-.4461,-.2288;-1.0269,-2.4138,.165;.3034,-2.9557,-2.3721;.1172,.1017,1.5278;-.9368,2.7661,-.4344;-3.4894,.3026,-.6298;1.1354,-.8181,.4088;-3.7616,-1.9926,1.4059;-3.4128,-2.4046,-1.4423;2.6757,-1.9458,-1.1003;.93,2.016,-2.4126;.1227,-.496,3.0908;4.9451,-.3339,-1.0839;.8069,1.6844,1.3924;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">66</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46594768</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00463079</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">0.00123076</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">0.00463079</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123076</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01628481</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">0.00499765</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.326977"
                                 y3="2.557683"
                                 z3="1.537544"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.736232"
                                 y3="-2.67063"
                                 z3="-0.63408"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.760148"
                                 y3="1.27963"
                                 z3="-0.443728"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="0.99967"
                                 y3="2.440208"
                                 z3="-0.64202"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.238944"
                                 y3="-4.25751"
                                 z3="0.094589"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.467866"
                                 y3="0.200599"
                                 z3="0.80949"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.708966"
                                 y3="4.09995"
                                 z3="-0.494761"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.763873"
                                 y3="-1.472703"
                                 z3="-0.014627"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.670636"
                                 y3="3.08281"
                                 z3="-1.270711"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.726748"
                                 y3="2.040721"
                                 z3="-0.101394"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.853443"
                                 y3="-0.764813"
                                 z3="1.451352"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.392274"
                                 y3="-0.444684"
                                 z3="-0.22945"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.031536"
                                 y3="-2.419483"
                                 z3="0.165629"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.301176"
                                 y3="-2.939445"
                                 z3="-2.376622"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.114793"
                                 y3="0.101552"
                                 z3="1.525879"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.93333"
                                 y3="2.766036"
                                 z3="-0.435068"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.484589"
                                 y3="0.296686"
                                 z3="-0.632403"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.133504"
                                 y3="-0.816613"
                                 z3="0.407854"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.756616"
                                 y3="-1.986134"
                                 z3="1.417135"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.423319"
                                 y3="-2.419748"
                                 z3="-1.430305"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.674273"
                                 y3="-1.945426"
                                 z3="-1.095761"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.940019"
                                 y3="2.022399"
                                 z3="-2.413497"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.118292"
                                 y3="-0.491106"
                                 z3="3.090605"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.945818"
                                 y3="-0.333758"
                                 z3="-1.082539"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.80314"
                                 y3="1.683578"
                                 z3="1.391889"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.327,2.5577,1.5375;.7362,-2.6706,-.6341;2.7601,1.2796,-.4437;.9997,2.4402,-.642;1.2389,-4.2575,.0946;-1.4679,.2006,.8095;1.709,4.0999,-.4948;-2.7639,-1.4727,-.0146;-3.6706,3.0828,-1.2707;-2.7267,2.0407,-.1014;3.8534,-.7648,1.4514;3.3923,-.4447,-.2294;-1.0315,-2.4195,.1656;.3012,-2.9394,-2.3766;.1148,.1016,1.5259;-.9333,2.766,-.4351;-3.4846,.2967,-.6324;1.1335,-.8166,.4079;-3.7566,-1.9861,1.4171;-3.4233,-2.4197,-1.4303;2.6743,-1.9454,-1.0958;.94,2.0224,-2.4135;.1183,-.4911,3.0906;4.9458,-.3338,-1.0825;.8031,1.6836,1.3919;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">67</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46598793</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00410533</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">0.00100846</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">0.00410533</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100846</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09780409</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">0.02544383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.351793"
                                 y3="2.561216"
                                 z3="1.492946"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.725019"
                                 y3="-2.65451"
                                 z3="-0.651253"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.764673"
                                 y3="1.281169"
                                 z3="-0.433268"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.01076"
                                 y3="2.443483"
                                 z3="-0.634533"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.221786"
                                 y3="-4.27414"
                                 z3="0.00784"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465582"
                                 y3="0.20437"
                                 z3="0.807778"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.717986"
                                 y3="4.102809"
                                 z3="-0.46917"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.771056"
                                 y3="-1.489087"
                                 z3="0.00789"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.648133"
                                 y3="3.040206"
                                 z3="-1.328521"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.719789"
                                 y3="2.022541"
                                 z3="-0.126296"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.860526"
                                 y3="-0.766761"
                                 z3="1.45655"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.398043"
                                 y3="-0.444081"
                                 z3="-0.223399"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.038647"
                                 y3="-2.430568"
                                 z3="0.172286"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.269848"
                                 y3="-2.841641"
                                 z3="-2.398335"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.113146"
                                 y3="0.100594"
                                 z3="1.531858"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.926689"
                                 y3="2.770124"
                                 z3="-0.433585"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.467427"
                                 y3="0.27139"
                                 z3="-0.64446"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.143253"
                                 y3="-0.824994"
                                 z3="0.423508"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.732919"
                                 y3="-1.952779"
                                 z3="1.477258"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.470089"
                                 y3="-2.471718"
                                 z3="-1.364371"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.677265"
                                 y3="-1.9432"
                                 z3="-1.09058"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.958059"
                                 y3="2.039335"
                                 z3="-2.409875"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.111387"
                                 y3="-0.480672"
                                 z3="3.100925"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.951685"
                                 y3="-0.33398"
                                 z3="-1.075323"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.803888"
                                 y3="1.680693"
                                 z3="1.399127"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3518,2.5612,1.4929;.725,-2.6545,-.6513;2.7647,1.2812,-.4333;1.0108,2.4435,-.6345;1.2218,-4.2741,.0078;-1.4656,.2044,.8078;1.718,4.1028,-.4692;-2.7711,-1.4891,.0079;-3.6481,3.0402,-1.3285;-2.7198,2.0225,-.1263;3.8605,-.7668,1.4566;3.398,-.4441,-.2234;-1.0386,-2.4306,.1723;.2698,-2.8416,-2.3983;.1131,.1006,1.5319;-.9267,2.7701,-.4336;-3.4674,.2714,-.6445;1.1433,-.825,.4235;-3.7329,-1.9528,1.4773;-3.4701,-2.4717,-1.3644;2.6773,-1.9432,-1.0906;.9581,2.0393,-2.4099;.1114,-.4807,3.1009;4.9517,-.334,-1.0753;.8039,1.6807,1.3991;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">68</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46593919</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00487168</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">0.00147645</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">0.00487168</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00147645</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01196315</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">0.00302538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.354275"
                                 y3="2.564833"
                                 z3="1.488361"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.724191"
                                 y3="-2.651688"
                                 z3="-0.653033"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.764342"
                                 y3="1.282186"
                                 z3="-0.430324"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.012193"
                                 y3="2.442328"
                                 z3="-0.634076"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.222928"
                                 y3="-4.274453"
                                 z3="-0.00348"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.46546"
                                 y3="0.201668"
                                 z3="0.811853"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.71733"
                                 y3="4.102991"
                                 z3="-0.473394"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.772236"
                                 y3="-1.489819"
                                 z3="0.00895"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.644793"
                                 y3="3.036313"
                                 z3="-1.334444"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.717961"
                                 y3="2.022165"
                                 z3="-0.127739"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.86446"
                                 y3="-0.767905"
                                 z3="1.455514"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.399298"
                                 y3="-0.443358"
                                 z3="-0.22346"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.039847"
                                 y3="-2.434044"
                                 z3="0.174622"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.26857"
                                 y3="-2.829678"
                                 z3="-2.400844"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.113143"
                                 y3="0.101182"
                                 z3="1.535307"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.925196"
                                 y3="2.767311"
                                 z3="-0.430903"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.466912"
                                 y3="0.26973"
                                 z3="-0.645083"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.141489"
                                 y3="-0.826637"
                                 z3="0.428919"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.736451"
                                 y3="-1.94938"
                                 z3="1.478045"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.472177"
                                 y3="-2.474991"
                                 z3="-1.360949"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.676189"
                                 y3="-1.941973"
                                 z3="-1.089222"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.957351"
                                 y3="2.03331"
                                 z3="-2.408162"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.112289"
                                 y3="-0.47921"
                                 z3="3.10477"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.952244"
                                 y3="-0.332408"
                                 z3="-1.076788"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.804494"
                                 y3="1.681327"
                                 z3="1.400557"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3543,2.5648,1.4884;.7242,-2.6517,-.653;2.7643,1.2822,-.4303;1.0122,2.4423,-.6341;1.2229,-4.2745,-.0035;-1.4655,.2017,.8119;1.7173,4.103,-.4734;-2.7722,-1.4898,.0089;-3.6448,3.0363,-1.3344;-2.718,2.0222,-.1277;3.8645,-.7679,1.4555;3.3993,-.4434,-.2235;-1.0398,-2.434,.1746;.2686,-2.8297,-2.4008;.1131,.1012,1.5353;-.9252,2.7673,-.4309;-3.4669,.2697,-.6451;1.1415,-.8266,.4289;-3.7365,-1.9494,1.478;-3.4722,-2.475,-1.3609;2.6762,-1.942,-1.0892;.9574,2.0333,-2.4082;.1123,-.4792,3.1048;4.9522,-.3324,-1.0768;.8045,1.6813,1.4006;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">69</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46592843</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00353387</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">0.00127282</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">0.00353387</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127282</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01823920</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">0.00478021</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.347061"
                                 y3="2.564817"
                                 z3="1.496469"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.726803"
                                 y3="-2.652406"
                                 z3="-0.650753"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.763892"
                                 y3="1.281312"
                                 z3="-0.43037"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.011333"
                                 y3="2.442652"
                                 z3="-0.634465"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.230668"
                                 y3="-4.269011"
                                 z3="0.010262"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.466001"
                                 y3="0.201305"
                                 z3="0.813427"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.71567"
                                 y3="4.104369"
                                 z3="-0.481855"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.773068"
                                 y3="-1.486732"
                                 z3="0.005644"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.647309"
                                 y3="3.043517"
                                 z3="-1.324921"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.71746"
                                 y3="2.025651"
                                 z3="-0.123589"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.862613"
                                 y3="-0.773142"
                                 z3="1.454227"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.399612"
                                 y3="-0.44395"
                                 z3="-0.224422"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.040181"
                                 y3="-2.43588"
                                 z3="0.170252"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.279211"
                                 y3="-2.847917"
                                 z3="-2.39917"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.113107"
                                 y3="0.102311"
                                 z3="1.536648"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.926381"
                                 y3="2.764937"
                                 z3="-0.430328"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.469746"
                                 y3="0.272393"
                                 z3="-0.64505"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.135755"
                                 y3="-0.825238"
                                 z3="0.427641"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.743854"
                                 y3="-1.953531"
                                 z3="1.468069"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.468086"
                                 y3="-2.467839"
                                 z3="-1.369821"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.673688"
                                 y3="-1.935743"
                                 z3="-1.092805"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.952986"
                                 y3="2.026563"
                                 z3="-2.406578"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.113332"
                                 y3="-0.479989"
                                 z3="3.105646"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.952083"
                                 y3="-0.332505"
                                 z3="-1.078216"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.803592"
                                 y3="1.683856"
                                 z3="1.399059"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3471,2.5648,1.4965;.7268,-2.6524,-.6508;2.7639,1.2813,-.4304;1.0113,2.4427,-.6345;1.2307,-4.269,.0103;-1.466,.2013,.8134;1.7157,4.1044,-.4819;-2.7731,-1.4867,.0056;-3.6473,3.0435,-1.3249;-2.7175,2.0257,-.1236;3.8626,-.7731,1.4542;3.3996,-.444,-.2244;-1.0402,-2.4359,.1703;.2792,-2.8479,-2.3992;.1131,.1023,1.5366;-.9264,2.7649,-.4303;-3.4697,.2724,-.6451;1.1358,-.8252,.4276;-3.7439,-1.9535,1.4681;-3.4681,-2.4678,-1.3698;2.6737,-1.9357,-1.0928;.953,2.0266,-2.4066;.1133,-.48,3.1056;4.9521,-.3325,-1.0782;.8036,1.6839,1.3991;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">70</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46601538</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277753</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">0.00089010</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">0.00277753</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089010</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02920611</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">0.00632718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.349915"
                                 y3="2.567168"
                                 z3="1.488295"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.723273"
                                 y3="-2.64537"
                                 z3="-0.655112"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.765606"
                                 y3="1.279453"
                                 z3="-0.428803"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.013011"
                                 y3="2.442575"
                                 z3="-0.634461"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.223469"
                                 y3="-4.271146"
                                 z3="-0.013861"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465444"
                                 y3="0.204569"
                                 z3="0.81104"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.716093"
                                 y3="4.104906"
                                 z3="-0.483143"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.776326"
                                 y3="-1.490625"
                                 z3="0.011901"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.641951"
                                 y3="3.032862"
                                 z3="-1.33615"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.715262"
                                 y3="2.020614"
                                 z3="-0.127299"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.865428"
                                 y3="-0.773336"
                                 z3="1.458286"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.403931"
                                 y3="-0.444713"
                                 z3="-0.221082"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.041298"
                                 y3="-2.438108"
                                 z3="0.169848"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.274599"
                                 y3="-2.818711"
                                 z3="-2.405503"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.112899"
                                 y3="0.103545"
                                 z3="1.539024"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.925118"
                                 y3="2.760162"
                                 z3="-0.432873"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.472037"
                                 y3="0.266135"
                                 z3="-0.641884"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.138987"
                                 y3="-0.827161"
                                 z3="0.434058"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.739816"
                                 y3="-1.951564"
                                 z3="1.481126"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.478726"
                                 y3="-2.476545"
                                 z3="-1.356724"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.676672"
                                 y3="-1.93583"
                                 z3="-1.091004"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.957031"
                                 y3="2.026204"
                                 z3="-2.406504"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.10862"
                                 y3="-0.476964"
                                 z3="3.108878"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.95705"
                                 y3="-0.332917"
                                 z3="-1.073536"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.804424"
                                 y3="1.684597"
                                 z3="1.400482"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3499,2.5672,1.4883;.7233,-2.6454,-.6551;2.7656,1.2795,-.4288;1.013,2.4426,-.6345;1.2235,-4.2711,-.0139;-1.4654,.2046,.811;1.7161,4.1049,-.4831;-2.7763,-1.4906,.0119;-3.642,3.0329,-1.3361;-2.7153,2.0206,-.1273;3.8654,-.7733,1.4583;3.4039,-.4447,-.2211;-1.0413,-2.4381,.1698;.2746,-2.8187,-2.4055;.1129,.1035,1.539;-.9251,2.7602,-.4329;-3.472,.2661,-.6419;1.139,-.8272,.4341;-3.7398,-1.9516,1.4811;-3.4787,-2.4765,-1.3567;2.6767,-1.9358,-1.091;.957,2.0262,-2.4065;.1086,-.477,3.1089;4.957,-.3329,-1.0735;.8044,1.6846,1.4005;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">71</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46599908</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00266470</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">0.00068860</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">0.00266470</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068860</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03423899</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">0.00910847</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.3549"
                                 y3="2.567248"
                                 z3="1.47376"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.718425"
                                 y3="-2.636704"
                                 z3="-0.662375"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.768169"
                                 y3="1.278326"
                                 z3="-0.424065"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.016261"
                                 y3="2.443428"
                                 z3="-0.632154"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.217992"
                                 y3="-4.271754"
                                 z3="-0.044481"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.464846"
                                 y3="0.205596"
                                 z3="0.810397"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.716667"
                                 y3="4.106529"
                                 z3="-0.478178"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.781187"
                                 y3="-1.497441"
                                 z3="0.020878"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.635092"
                                 y3="3.018072"
                                 z3="-1.353666"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.711956"
                                 y3="2.013161"
                                 z3="-0.135684"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.866995"
                                 y3="-0.778087"
                                 z3="1.462045"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.408519"
                                 y3="-0.445417"
                                 z3="-0.217754"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.04467"
                                 y3="-2.442394"
                                 z3="0.167622"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.268359"
                                 y3="-2.784472"
                                 z3="-2.414588"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.112355"
                                 y3="0.105487"
                                 z3="1.541954"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.922687"
                                 y3="2.757762"
                                 z3="-0.436162"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.468719"
                                 y3="0.256756"
                                 z3="-0.645045"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.140988"
                                 y3="-0.828531"
                                 z3="0.440007"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.732334"
                                 y3="-1.940092"
                                 z3="1.503513"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.50061"
                                 y3="-2.49386"
                                 z3="-1.331293"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.677992"
                                 y3="-1.930667"
                                 z3="-1.092402"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.965527"
                                 y3="2.029414"
                                 z3="-2.405016"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.105764"
                                 y3="-0.474493"
                                 z3="3.112007"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.963464"
                                 y3="-0.333946"
                                 z3="-1.066995"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.804724"
                                 y3="1.685878"
                                 z3="1.402675"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3549,2.5672,1.4738;.7184,-2.6367,-.6624;2.7682,1.2783,-.4241;1.0163,2.4434,-.6322;1.218,-4.2718,-.0445;-1.4648,.2056,.8104;1.7167,4.1065,-.4782;-2.7812,-1.4974,.0209;-3.6351,3.0181,-1.3537;-2.712,2.0132,-.1357;3.867,-.7781,1.462;3.4085,-.4454,-.2178;-1.0447,-2.4424,.1676;.2684,-2.7845,-2.4146;.1124,.1055,1.542;-.9227,2.7578,-.4362;-3.4687,.2568,-.645;1.141,-.8285,.44;-3.7323,-1.9401,1.5035;-3.5006,-2.4939,-1.3313;2.678,-1.9307,-1.0924;.9655,2.0294,-2.405;.1058,-.4745,3.112;4.9635,-.3339,-1.067;.8047,1.6859,1.4027;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">72</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46599547</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00374590</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00374590</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074211</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01254056</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">0.00372408</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.354632"
                                 y3="2.566753"
                                 z3="1.468848"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.715939"
                                 y3="-2.631325"
                                 z3="-0.665643"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.770305"
                                 y3="1.278615"
                                 z3="-0.418604"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.017607"
                                 y3="2.44175"
                                 z3="-0.631247"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.218987"
                                 y3="-4.268279"
                                 z3="-0.055731"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465059"
                                 y3="0.203437"
                                 z3="0.813288"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.715956"
                                 y3="4.106026"
                                 z3="-0.480231"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.783814"
                                 y3="-1.499777"
                                 z3="0.023999"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.633633"
                                 y3="3.013824"
                                 z3="-1.359298"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.710747"
                                 y3="2.010943"
                                 z3="-0.139458"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.867567"
                                 y3="-0.784134"
                                 z3="1.462831"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.411022"
                                 y3="-0.445281"
                                 z3="-0.216444"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.046998"
                                 y3="-2.444938"
                                 z3="0.166446"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.266731"
                                 y3="-2.771931"
                                 z3="-2.418495"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.112075"
                                 y3="0.107149"
                                 z3="1.544405"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.921642"
                                 y3="2.75652"
                                 z3="-0.437734"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.466735"
                                 y3="0.2536"
                                 z3="-0.647989"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.139478"
                                 y3="-0.828393"
                                 z3="0.442853"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.731852"
                                 y3="-1.935508"
                                 z3="1.510552"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.509585"
                                 y3="-2.499702"
                                 z3="-1.321959"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.67814"
                                 y3="-1.924415"
                                 z3="-1.095677"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.968268"
                                 y3="2.023863"
                                 z3="-2.403194"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.106713"
                                 y3="-0.473172"
                                 z3="3.114242"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.966955"
                                 y3="-0.333245"
                                 z3="-1.063915"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.804153"
                                 y3="1.687421"
                                 z3="1.403155"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3546,2.5668,1.4688;.7159,-2.6313,-.6656;2.7703,1.2786,-.4186;1.0176,2.4417,-.6312;1.219,-4.2683,-.0557;-1.4651,.2034,.8133;1.716,4.106,-.4802;-2.7838,-1.4998,.024;-3.6336,3.0138,-1.3593;-2.7107,2.0109,-.1395;3.8676,-.7841,1.4628;3.411,-.4453,-.2164;-1.047,-2.4449,.1664;.2667,-2.7719,-2.4185;.1121,.1071,1.5444;-.9216,2.7565,-.4377;-3.4667,.2536,-.648;1.1395,-.8284,.4429;-3.7319,-1.9355,1.5106;-3.5096,-2.4997,-1.322;2.6781,-1.9244,-1.0957;.9683,2.0239,-2.4032;.1067,-.4732,3.1142;4.967,-.3332,-1.0639;.8042,1.6874,1.4032;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">73</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46601611</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00334473</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">0.00069497</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">0.00334473</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069497</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01240647</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">0.00400309</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.354417"
                                 y3="2.564845"
                                 z3="1.465034"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.713286"
                                 y3="-2.624814"
                                 z3="-0.669179"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.773504"
                                 y3="1.279013"
                                 z3="-0.411893"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.018627"
                                 y3="2.438677"
                                 z3="-0.630498"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.220491"
                                 y3="-4.262625"
                                 z3="-0.065288"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465428"
                                 y3="0.201681"
                                 z3="0.815218"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.71536"
                                 y3="4.104197"
                                 z3="-0.48386"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.786598"
                                 y3="-1.501893"
                                 z3="0.027012"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.632135"
                                 y3="3.010941"
                                 z3="-1.363477"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.710101"
                                 y3="2.008571"
                                 z3="-0.142841"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.866766"
                                 y3="-0.791504"
                                 z3="1.463756"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.414473"
                                 y3="-0.444857"
                                 z3="-0.21522"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.049499"
                                 y3="-2.445957"
                                 z3="0.164673"/>
                           <atom elementType="O"
                                 id="a14"
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                                 y3="-2.759525"
                                 z3="-2.422333"/>
                           <atom elementType="As"
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                                 x3="0.111434"
                                 y3="0.10905"
                                 z3="1.546105"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.920572"
                                 y3="2.753877"
                                 z3="-0.439457"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.464947"
                                 y3="0.250901"
                                 z3="-0.65124"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.137712"
                                 y3="-0.827511"
                                 z3="0.444977"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.730477"
                                 y3="-1.931938"
                                 z3="1.517753"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.519462"
                                 y3="-2.505269"
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                           <atom elementType="O"
                                 id="a21"
                                 x3="2.678305"
                                 y3="-1.916548"
                                 z3="-1.100595"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.971535"
                                 y3="2.014671"
                                 z3="-2.401003"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.106995"
                                 y3="-0.471956"
                                 z3="3.115614"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.972226"
                                 y3="-0.33094"
                                 z3="-1.059097"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.804206"
                                 y3="1.688712"
                                 z3="1.403172"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3544,2.5648,1.465;.7133,-2.6248,-.6692;2.7735,1.279,-.4119;1.0186,2.4387,-.6305;1.2205,-4.2626,-.0653;-1.4654,.2017,.8152;1.7154,4.1042,-.4839;-2.7866,-1.5019,.027;-3.6321,3.0109,-1.3635;-2.7101,2.0086,-.1428;3.8668,-.7915,1.4638;3.4145,-.4449,-.2152;-1.0495,-2.446,.1647;.2639,-2.7595,-2.4223;.1114,.109,1.5461;-.9206,2.7539,-.4395;-3.4649,.2509,-.6512;1.1377,-.8275,.445;-3.7305,-1.9319,1.5178;-3.5195,-2.5053,-1.3123;2.6783,-1.9165,-1.1006;.9715,2.0147,-2.401;.107,-.472,3.1156;4.9722,-.3309,-1.0591;.8042,1.6887,1.4032;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">74</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46597130</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00295965</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">0.00073430</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">0.00295965</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073430</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00495099</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">0.00161352</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.354825"
                                 y3="2.564276"
                                 z3="1.463022"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.712218"
                                 y3="-2.621798"
                                 z3="-0.670745"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.774955"
                                 y3="1.279696"
                                 z3="-0.409475"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.019229"
                                 y3="2.437713"
                                 z3="-0.630244"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.220471"
                                 y3="-4.260046"
                                 z3="-0.068985"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465393"
                                 y3="0.2006"
                                 z3="0.816077"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.715857"
                                 y3="4.103291"
                                 z3="-0.483406"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.787487"
                                 y3="-1.502731"
                                 z3="0.028739"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.630676"
                                 y3="3.009925"
                                 z3="-1.365798"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.709734"
                                 y3="2.007571"
                                 z3="-0.144424"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.866353"
                                 y3="-0.793681"
                                 z3="1.463651"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.415483"
                                 y3="-0.444588"
                                 z3="-0.21522"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.050161"
                                 y3="-2.446961"
                                 z3="0.164571"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.262796"
                                 y3="-2.754574"
                                 z3="-2.423992"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.111315"
                                 y3="0.1097"
                                 z3="1.546813"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.919917"
                                 y3="2.751568"
                                 z3="-0.440345"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.464761"
                                 y3="0.24948"
                                 z3="-0.653082"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.135745"
                                 y3="-0.827467"
                                 z3="0.446102"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.730128"
                                 y3="-1.930886"
                                 z3="1.520809"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.522836"
                                 y3="-2.508092"
                                 z3="-1.307785"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.677739"
                                 y3="-1.914398"
                                 z3="-1.102577"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.973684"
                                 y3="2.01298"
                                 z3="-2.400592"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.107198"
                                 y3="-0.470841"
                                 z3="3.116528"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.973773"
                                 y3="-0.329913"
                                 z3="-1.057997"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.804303"
                                 y3="1.688976"
                                 z3="1.403356"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3548,2.5643,1.463;.7122,-2.6218,-.6707;2.775,1.2797,-.4095;1.0192,2.4377,-.6302;1.2205,-4.26,-.069;-1.4654,.2006,.8161;1.7159,4.1033,-.4834;-2.7875,-1.5027,.0287;-3.6307,3.0099,-1.3658;-2.7097,2.0076,-.1444;3.8664,-.7937,1.4637;3.4155,-.4446,-.2152;-1.0502,-2.447,.1646;.2628,-2.7546,-2.424;.1113,.1097,1.5468;-.9199,2.7516,-.4403;-3.4648,.2495,-.6531;1.1357,-.8275,.4461;-3.7301,-1.9309,1.5208;-3.5228,-2.5081,-1.3078;2.6777,-1.9144,-1.1026;.9737,2.013,-2.4006;.1072,-.4708,3.1165;4.9738,-.3299,-1.058;.8043,1.689,1.4034;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">75</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46598040</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202924</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">0.00057607</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">0.00202924</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057607</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00756923</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">0.00190418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.356991"
                                 y3="2.56542"
                                 z3="1.460165"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.711555"
                                 y3="-2.619203"
                                 z3="-0.672396"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.776604"
                                 y3="1.280306"
                                 z3="-0.406743"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.019571"
                                 y3="2.43583"
                                 z3="-0.630037"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.220085"
                                 y3="-4.258455"
                                 z3="-0.073454"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465301"
                                 y3="0.200142"
                                 z3="0.816261"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.717669"
                                 y3="4.100766"
                                 z3="-0.482974"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.788093"
                                 y3="-1.503401"
                                 z3="0.029982"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.628866"
                                 y3="3.008104"
                                 z3="-1.369926"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.710413"
                                 y3="2.006763"
                                 z3="-0.14612"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.867633"
                                 y3="-0.794572"
                                 z3="1.463356"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.417078"
                                 y3="-0.444018"
                                 z3="-0.215243"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.051177"
                                 y3="-2.448064"
                                 z3="0.16338"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.260013"
                                 y3="-2.747005"
                                 z3="-2.425491"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.11093"
                                 y3="0.109548"
                                 z3="1.54804"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.919815"
                                 y3="2.750095"
                                 z3="-0.440329"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.466036"
                                 y3="0.248298"
                                 z3="-0.653158"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.135174"
                                 y3="-0.8289"
                                 z3="0.448699"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.728539"
                                 y3="-1.930937"
                                 z3="1.523594"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.525961"
                                 y3="-2.51002"
                                 z3="-1.304177"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.677253"
                                 y3="-1.912585"
                                 z3="-1.103522"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.974859"
                                 y3="2.00939"
                                 z3="-2.399894"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.107375"
                                 y3="-0.468164"
                                 z3="3.118846"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.975091"
                                 y3="-0.327591"
                                 z3="-1.057976"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.805503"
                                 y3="1.688052"
                                 z3="1.404119"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.357,2.5654,1.4602;.7116,-2.6192,-.6724;2.7766,1.2803,-.4067;1.0196,2.4358,-.63;1.2201,-4.2585,-.0735;-1.4653,.2001,.8163;1.7177,4.1008,-.483;-2.7881,-1.5034,.03;-3.6289,3.0081,-1.3699;-2.7104,2.0068,-.1461;3.8676,-.7946,1.4634;3.4171,-.444,-.2152;-1.0512,-2.4481,.1634;.26,-2.747,-2.4255;.1109,.1095,1.548;-.9198,2.7501,-.4403;-3.466,.2483,-.6532;1.1352,-.8289,.4487;-3.7285,-1.9309,1.5236;-3.526,-2.51,-1.3042;2.6773,-1.9126,-1.1035;.9749,2.0094,-2.3999;.1074,-.4682,3.1188;4.9751,-.3276,-1.058;.8055,1.6881,1.4041;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">76</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46598398</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00174385</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">0.00049356</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">0.00174385</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049356</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00694684</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">0.00199908</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.358824"
                                 y3="2.567282"
                                 z3="1.457704"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.71079"
                                 y3="-2.6165"
                                 z3="-0.674526"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.778733"
                                 y3="1.28071"
                                 z3="-0.404413"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.020192"
                                 y3="2.434366"
                                 z3="-0.629932"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.21949"
                                 y3="-4.256696"
                                 z3="-0.078136"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465525"
                                 y3="0.200638"
                                 z3="0.815079"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.719372"
                                 y3="4.098802"
                                 z3="-0.48264"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.789016"
                                 y3="-1.504385"
                                 z3="0.031221"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.626854"
                                 y3="3.005666"
                                 z3="-1.373494"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.710686"
                                 y3="2.005516"
                                 z3="-0.1470"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.869092"
                                 y3="-0.795332"
                                 z3="1.463594"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.419111"
                                 y3="-0.443449"
                                 z3="-0.214851"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.052458"
                                 y3="-2.448961"
                                 z3="0.161209"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.257882"
                                 y3="-2.740058"
                                 z3="-2.427705"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.109985"
                                 y3="0.109424"
                                 z3="1.548882"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.919437"
                                 y3="2.747663"
                                 z3="-0.441042"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.468149"
                                 y3="0.247011"
                                 z3="-0.651582"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.134863"
                                 y3="-0.830319"
                                 z3="0.451248"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.725972"
                                 y3="-1.931322"
                                 z3="1.527279"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.529931"
                                 y3="-2.512481"
                                 z3="-1.300283"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.676893"
                                 y3="-1.910697"
                                 z3="-1.104391"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.976925"
                                 y3="2.006457"
                                 z3="-2.399405"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.105422"
                                 y3="-0.465163"
                                 z3="3.120901"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.97683"
                                 y3="-0.325527"
                                 z3="-1.057655"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.806472"
                                 y3="1.687155"
                                 z3="1.404938"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3588,2.5673,1.4577;.7108,-2.6165,-.6745;2.7787,1.2807,-.4044;1.0202,2.4344,-.6299;1.2195,-4.2567,-.0781;-1.4655,.2006,.8151;1.7194,4.0988,-.4826;-2.789,-1.5044,.0312;-3.6269,3.0057,-1.3735;-2.7107,2.0055,-.147;3.8691,-.7953,1.4636;3.4191,-.4434,-.2149;-1.0525,-2.449,.1612;.2579,-2.7401,-2.4277;.11,.1094,1.5489;-.9194,2.7477,-.441;-3.4681,.247,-.6516;1.1349,-.8303,.4512;-3.726,-1.9313,1.5273;-3.5299,-2.5125,-1.3003;2.6769,-1.9107,-1.1044;.9769,2.0065,-2.3994;.1054,-.4652,3.1209;4.9768,-.3255,-1.0577;.8065,1.6872,1.4049;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">77</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46598723</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00171456</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">0.00044579</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">0.00171456</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044579</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179450</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">0.00061829</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.358163"
                                 y3="2.568002"
                                 z3="1.458074"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.710963"
                                 y3="-2.615739"
                                 z3="-0.674882"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.779238"
                                 y3="1.280913"
                                 z3="-0.403819"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.020367"
                                 y3="2.434075"
                                 z3="-0.630115"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.220267"
                                 y3="-4.25538"
                                 z3="-0.07761"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.465768"
                                 y3="0.200539"
                                 z3="0.814438"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.719443"
                                 y3="4.098574"
                                 z3="-0.483223"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.789623"
                                 y3="-1.504436"
                                 z3="0.031186"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.626717"
                                 y3="3.005771"
                                 z3="-1.373167"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.71064"
                                 y3="2.005526"
                                 z3="-0.146618"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.869856"
                                 y3="-0.79587"
                                 z3="1.463392"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.419716"
                                 y3="-0.443335"
                                 z3="-0.214899"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.052842"
                                 y3="-2.449603"
                                 z3="0.160031"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.259226"
                                 y3="-2.74018"
                                 z3="-2.428394"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.109596"
                                 y3="0.109582"
                                 z3="1.549215"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.919225"
                                 y3="2.745868"
                                 z3="-0.441413"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.46947"
                                 y3="0.247008"
                                 z3="-0.6507"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.133757"
                                 y3="-0.830678"
                                 z3="0.452249"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.726149"
                                 y3="-1.93198"
                                 z3="1.527361"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.531117"
                                 y3="-2.512269"
                                 z3="-1.300246"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.676254"
                                 y3="-1.909785"
                                 z3="-1.104926"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.977871"
                                 y3="2.00551"
                                 z3="-2.399457"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.104545"
                                 y3="-0.464209"
                                 z3="3.121524"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.977302"
                                 y3="-0.325115"
                                 z3="-1.057902"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.806515"
                                 y3="1.68701"
                                 z3="1.404901"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3582,2.568,1.4581;.711,-2.6157,-.6749;2.7792,1.2809,-.4038;1.0204,2.4341,-.6301;1.2203,-4.2554,-.0776;-1.4658,.2005,.8144;1.7194,4.0986,-.4832;-2.7896,-1.5044,.0312;-3.6267,3.0058,-1.3732;-2.7106,2.0055,-.1466;3.8699,-.7959,1.4634;3.4197,-.4433,-.2149;-1.0528,-2.4496,.16;.2592,-2.7402,-2.4284;.1096,.1096,1.5492;-.9192,2.7459,-.4414;-3.4695,.247,-.6507;1.1338,-.8307,.4522;-3.7261,-1.932,1.5274;-3.5311,-2.5123,-1.3002;2.6763,-1.9098,-1.1049;.9779,2.0055,-2.3995;.1045,-.4642,3.1215;4.9773,-.3251,-1.0579;.8065,1.687,1.4049;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">78</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46599827</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120986</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">0.00033827</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">0.00120986</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033827</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01025336</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">0.00236381</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.354355"
                                 y3="2.568384"
                                 z3="1.461947"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.71206"
                                 y3="-2.616907"
                                 z3="-0.674243"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.779415"
                                 y3="1.281215"
                                 z3="-0.403521"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="1.020569"
                                 y3="2.434708"
                                 z3="-0.630798"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.222319"
                                 y3="-4.253114"
                                 z3="-0.068811"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.466648"
                                 y3="0.20035"
                                 z3="0.81289"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.71901"
                                 y3="4.099255"
                                 z3="-0.482519"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="-2.790023"
                                 y3="-1.503766"
                                 z3="0.029459"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.629299"
                                 y3="3.008916"
                                 z3="-1.368099"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="-2.711184"
                                 y3="2.006525"
                                 z3="-0.144654"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.870929"
                                 y3="-0.796201"
                                 z3="1.462551"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.41964"
                                 y3="-0.44321"
                                 z3="-0.215376"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.053452"
                                 y3="-2.449955"
                                 z3="0.156358"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.26444"
                                 y3="-2.750434"
                                 z3="-2.428395"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.108864"
                                 y3="0.109868"
                                 z3="1.548605"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.919218"
                                 y3="2.742985"
                                 z3="-0.443403"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.472465"
                                 y3="0.248772"
                                 z3="-0.648482"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.132022"
                                 y3="-0.830854"
                                 z3="0.452069"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.726698"
                                 y3="-1.934602"
                                 z3="1.524659"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.530965"
                                 y3="-2.509123"
                                 z3="-1.304283"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.675332"
                                 y3="-1.909236"
                                 z3="-1.105756"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.979621"
                                 y3="2.007584"
                                 z3="-2.400636"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.103444"
                                 y3="-0.462777"
                                 z3="3.121252"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.976689"
                                 y3="-0.325753"
                                 z3="-1.059556"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.805153"
                                 y3="1.687169"
                                 z3="1.403741"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsO19Ta4W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1286.541799999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3544,2.5684,1.4619;.7121,-2.6169,-.6742;2.7794,1.2812,-.4035;1.0206,2.4347,-.6308;1.2223,-4.2531,-.0688;-1.4666,.2004,.8129;1.719,4.0993,-.4825;-2.79,-1.5038,.0295;-3.6293,3.0089,-1.3681;-2.7112,2.0065,-.1447;3.8709,-.7962,1.4626;3.4196,-.4432,-.2154;-1.0535,-2.45,.1564;.2644,-2.7504,-2.4284;.1089,.1099,1.5486;-.9192,2.743,-.4434;-3.4725,.2488,-.6485;1.132,-.8309,.4521;-3.7267,-1.9346,1.5247;-3.531,-2.5091,-1.3043;2.6753,-1.9092,-1.1058;.9796,2.0076,-2.4006;.1034,-.4628,3.1213;4.9767,-.3258,-1.0596;.8052,1.6872,1.4037;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">79</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.46604390</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070407</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">0.00026106</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">0.00070407</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026106</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00798356</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">0.00196774</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-7</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Ta O Ta O O O Ta O Ta O W O O As O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="25">15.99491400 180.94799600 15.99491400 180.94799600 15.99491400 15.99491400 15.99491400 180.94799600 15.99491400 180.94799600 15.99491400 183.95093200 15.99491400 15.99491400 74.92159600 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">20723.7480 29501.4935 43809.3809</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">47.333</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">38.524</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">106.298</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">192.155</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">52.626</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">54.404</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">94.402</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">100.364</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">42128.13</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">182.68</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">42624.57</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.568841</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="69">-33.065 -11.203 10.140 14.719 31.830 45.205 56.283 63.176 71.746 89.085 102.791 115.134 118.737 126.567 137.681 141.597 146.725 153.873 157.802 166.790 167.653 177.496 186.058 195.006 197.963 204.049 216.046 218.149 233.141 246.368 260.044 276.869 283.054 289.917 295.369 298.359 300.566 302.993 310.906 319.919 323.322 333.643 352.323 370.542 377.369 422.818 430.947 438.662 469.077 486.357 609.342 674.379 684.676 694.551 706.104 718.847 731.563 742.866 752.756 755.186 759.923 766.074 823.625 832.279 837.936 852.784 859.461 869.504 900.388</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Ta O Ta O O O Ta O Ta O W O O As O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.087 0.170 -0.028 0.003 0.031 -0.056 0.121 0.108 0.148 0.078 -0.020 -0.015 0.082 0.125 0.131 -0.146 -0.005 0.288 -0.088 0.039 0.086 -0.028 -0.024 0.054 -0.013 -0.057 -0.042 -0.014 -0.015 -0.007 -0.211 -0.147 0.033 -0.050 0.019 0.027 0.012 0.051 -0.039 0.004 -0.196 -0.038 -0.007 0.026 -0.022 0.024 -0.227 -0.209 -0.077 -0.018 0.129 -0.132 0.248 -0.353 -0.016 -0.157 0.024 0.005 0.026 -0.001 -0.036 0.089 -0.113 0.288 0.047 -0.039 0.308 -0.162 -0.088 0.019 -0.018 0.151 -0.069 0.057 0.024 0.268 -0.023 0.228 0.032 -0.093 0.056 -0.104 -0.063 -0.146 0.008 0.069 -0.103 -0.022 -0.075 0.150 0.015 -0.053 -0.115 -0.043 0.059 0.208 0.003 0.016 -0.064 -0.186 0.112 0.296 -0.023 0.016 0.096 -0.027 0.140 0.061 -0.023 -0.019 0.027 -0.010 -0.030 -0.063 0.141 -0.158 0.031 -0.006 -0.002 -0.056 -0.024 -0.100 -0.206 -0.125 0.059 0.129 0.018 -0.070 0.029 -0.020 -0.151 -0.128 0.076 0.147 -0.202 0.065 -0.121 0.122 0.168 0.404 -0.193 -0.061 0.069 -0.031 -0.014 -0.012 0.045 -0.040 -0.001 -0.101 0.049 0.013 0.146 0.055 -0.001 0.000 0.077 0.050 0.101 -0.063 -0.139 -0.030 0.079 0.081 0.197 -0.026 0.011 0.055 -0.030 -0.114 -0.430 0.014 0.056 -0.077 -0.102 0.139 0.184 -0.039 0.079 0.086 -0.011 -0.043 0.021 0.030 0.027 0.025 0.014 0.055 -0.100 0.131 -0.221 -0.006 -0.005 -0.002 -0.000 -0.043 0.044 0.017 -0.023 0.093 0.041 -0.011 0.064 -0.060 -0.015 -0.078 -0.133 0.066 0.155 -0.180 0.016 0.063 -0.029 -0.193 -0.579 0.088 0.063 -0.023 -0.009 0.046 0.023 0.052 -0.034 0.019 -0.007 -0.263 -0.006 -0.106 0.042 -0.103 0.040 -0.035 0.003 -0.177 -0.025 0.065 0.072 0.066 0.026 0.364 -0.012 0.052 0.117 0.062 0.029 0.076 0.017 0.021 -0.032 0.163 -0.003 -0.150 0.013 0.034 -0.008 -0.142 0.074 -0.031 -0.067 -0.000 -0.065 0.011 0.030 -0.045 0.100 -0.455 0.049 0.047 -0.021 -0.025 0.013 0.156 0.309 0.119 0.015 -0.112 -0.055 0.079 -0.216 0.001 0.076 -0.025 -0.014 -0.005 0.005 -0.004 -0.060 -0.039 -0.254 0.150 0.056 0.175 -0.158 -0.072 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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="69"
                            units="nonsi:cm-1">-33.065231 -11.203111 10.140048 14.719478 31.829963 45.204623 56.283410 63.175593 71.746200 89.084930 102.791486 115.134334 118.736819 126.566723 137.680505 141.596521 146.724937 153.873251 157.802203 166.790281 167.652697 177.496022 186.058170 195.005806 197.962504 204.048633 216.045814 218.148810 233.140626 246.367508 260.043780 276.868639 283.053859 289.917457 295.368593 298.358971 300.565910 302.992814 310.905809 319.918845 323.321797 333.642657 352.322789 370.541733 377.368573 422.818321 430.947113 438.662221 469.077305 486.357029 609.342120 674.378756 684.675947 694.551284 706.103559 718.847275 731.563121 742.865795 752.756228 755.185601 759.923372 766.074331 823.624616 832.279457 837.936389 852.784040 859.460962 869.503640 900.387739</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="69"
                            units="nonsi2:1e-40.esu2.cm2">434.729161 0.000000 0.000000 0.000000 76.516993 263.516229 349.307856 123.519656 469.391539 87.094768 261.130089 203.673463 281.018169 213.341128 372.442939 49.400350 95.316599 797.127336 657.105090 187.648060 577.691964 130.536492 305.182006 119.757830 137.727700 855.891826 172.444951 4310.942353 176.906815 1995.998839 257.326133 185.055087 127.376558 992.169576 1234.751705 1553.490263 284.303768 809.048697 1102.332307 1840.663222 931.781037 170.341454 1899.566314 2141.136166 545.792558 3012.469756 1730.498268 719.751529 1992.134456 1375.809301 3557.389451 12101.980446 14171.661407 3409.446794 4278.197955 3302.302417 3323.459009 624.558051 4453.141486 2561.851177 4787.760666 3887.207480 2599.915541 718.707789 466.381045 624.627755 139.679721 183.668234 330.104581</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="69"
                            units="nonsi2:km.mole-1">-3.603034 0.000000 0.000000 0.000000 0.610481 2.985852 4.927956 1.955976 8.441356 1.944797 6.728095 5.877835 8.363689 6.768185 12.853170 1.753318 3.505505 30.744604 25.991178 7.844999 24.276437 5.807626 14.232649 5.853687 6.834115 43.775452 9.338442 235.723638 10.338097 123.259893 16.772911 12.842597 9.037258 72.100511 91.415959 116.178485 21.419060 61.444790 85.905198 147.601995 75.513904 14.245575 167.754147 198.865518 51.626349 319.267391 186.927507 79.139062 234.229256 167.722570 543.338754 2045.683293 2432.113894 593.562296 757.194319 595.019973 609.424908 116.295054 840.231427 484.937387 911.969480 746.425903 536.743296 149.933817 97.955767 133.517568 30.091067 40.029810 74.500501</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="2"
                               units="nonsi:cm-1">-33.065 -11.203</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">25.775 18.178</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">0.051 0.017</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">-0.032 0.037</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">0.045 0.036</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">5.497 2.855</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.00116164 0.00091265</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">46.204672 72.978649</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>
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                     <array dataType="xsd:double" dictRef="cc:moi" size="3">20723.7480 29501.4935 43809.3809</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">47.333</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">38.524</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">112.429</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">198.285</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">53.220</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">54.997</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">96.387</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">102.349</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
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                        z3="1.461947"/>
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                        y3="-2.616907"
                        z3="-0.674243"/>
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                        x3="2.779415"
                        y3="1.281215"
                        z3="-0.403521"/>
                  <atom elementType="Ta"
                        id="a4"
                        x3="1.020569"
                        y3="2.434708"
                        z3="-0.630798"/>
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                        id="a5"
                        x3="1.222319"
                        y3="-4.253114"
                        z3="-0.068811"/>
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                        id="a6"
                        x3="-1.466648"
                        y3="0.20035"
                        z3="0.81289"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.71901"
                        y3="4.099255"
                        z3="-0.482519"/>
                  <atom elementType="Ta"
                        id="a8"
                        x3="-2.790023"
                        y3="-1.503766"
                        z3="0.029459"/>
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                        x3="-3.629299"
                        y3="3.008916"
                        z3="-1.368099"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="-2.711184"
                        y3="2.006525"
                        z3="-0.144654"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.870929"
                        y3="-0.796201"
                        z3="1.462551"/>
                  <atom elementType="W"
                        id="a12"
                        x3="3.41964"
                        y3="-0.44321"
                        z3="-0.215376"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.053452"
                        y3="-2.449955"
                        z3="0.156358"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.26444"
                        y3="-2.750434"
                        z3="-2.428395"/>
                  <atom elementType="As"
                        id="a15"
                        x3="0.108864"
                        y3="0.109868"
                        z3="1.548605"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.919218"
                        y3="2.742985"
                        z3="-0.443403"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-3.472465"
                        y3="0.248772"
                        z3="-0.648482"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.132022"
                        y3="-0.830854"
                        z3="0.452069"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.726698"
                        y3="-1.934602"
                        z3="1.524659"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-3.530965"
                        y3="-2.509123"
                        z3="-1.304283"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.675332"
                        y3="-1.909236"
                        z3="-1.105756"/>
                  <atom elementType="O"
                        id="a22"
                        x3="0.979621"
                        y3="2.007584"
                        z3="-2.400636"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.103444"
                        y3="-0.462777"
                        z3="3.121252"/>
                  <atom elementType="O"
                        id="a24"
                        x3="4.976689"
                        y3="-0.325753"
                        z3="-1.059556"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.805153"
                        y3="1.687169"
                        z3="1.403741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="AsO19Ta4W"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1286.541799999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.15O.4Ta.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;3*+1;/rAsO19Ta4W/c2-1-13-22(5,6)16-21(3,4)17-23(7,8,14-1)19-25(11,12)20-24(9,10,15-1)18-22">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;10;2;4;8;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1TaOTaO1OO1TaO1TaO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-3.3544,2.5684,1.4619;.7121,-2.6169,-.6742;2.7794,1.2812,-.4035;1.0206,2.4347,-.6308;1.2223,-4.2531,-.0688;-1.4666,.2004,.8129;1.719,4.0993,-.4825;-2.79,-1.5038,.0295;-3.6293,3.0089,-1.3681;-2.7112,2.0065,-.1447;3.8709,-.7962,1.4626;3.4196,-.4432,-.2154;-1.0535,-2.45,.1564;.2644,-2.7504,-2.4284;.1089,.1099,1.5486;-.9192,2.743,-.4434;-3.4725,.2488,-.6485;1.132,-.8309,.4521;-3.7267,-1.9346,1.5247;-3.531,-2.5091,-1.3043;2.6753,-1.9092,-1.1058;.9796,2.0076,-2.4006;.1034,-.4628,3.1213;4.9767,-.3258,-1.0596;.8052,1.6872,1.4037;/R:/0/N:15,23,1,9,19,20,7,22,5,14,11,24,6,25,18,17,16,13,3,21,10,8,4,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.4,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,21.4</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">127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</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">-5.296 -5.273 -5.164 -5.095 -4.939 -4.865 -4.858 -4.777 -4.692 -4.629 -0.880 -0.807 -0.614 0.005 0.176 0.249 0.369 0.469 0.528 0.615</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">0.00000000028260</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00023590316429</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00017819767911</scalar>
               </module>
               <module cmlx:templateRef="qtaim" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="atoms">
                     <array dataType="xsd:integer" dictRef="a:id" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 73 73 73 73 74 33</array>
                     <array dataType="xsd:double" dictRef="x:coords" size="75">-3.354355 2.568384 1.461947 2.779414 1.281215 -0.403521 1.222319 -4.253114 -0.068811 -1.466648 0.200350 0.812890 1.719010 4.099254 -0.482519 -3.629299 3.008916 -1.368099 3.870929 -0.796201 1.462551 -1.053452 -2.449954 0.156358 0.264440 -2.750433 -2.428395 -0.919218 2.742985 -0.443403 -3.472464 0.248772 -0.648482 1.132022 -0.830854 0.452069 -3.726698 -1.934602 1.524659 -3.530965 -2.509122 -1.304283 2.675332 -1.909236 -1.105756 0.979621 2.007584 -2.400636 0.103444 -0.462777 3.121252 4.976689 -0.325753 -1.059556 0.805153 1.687169 1.403741 0.712060 -2.616907 -0.674243 1.020569 2.434708 -0.630798 -2.790023 -1.503766 0.029459 -2.711184 2.006525 -0.144654 3.419639 -0.443210 -0.215376 0.108864 0.109868 1.548605</array>
                  </list>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.354355</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.568384</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.461947</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190378E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.779414</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.281215</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.403521</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188606E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.222319</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.253114</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.068811</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190501E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">4</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.466648</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.200350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.812890</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189904E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">5</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.719010</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">4.099254</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.482519</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190672E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">6</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.629299</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.008916</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.368099</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190186E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">7</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.870929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.796201</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.462551</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191782E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.053452</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.449954</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.156358</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187643E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">9</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.264440</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.750433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.428395</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190596E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.919218</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.742985</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.443403</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187523E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.472464</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.248772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.648482</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188130E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.132022</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.830854</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.452069</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189417E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.726698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.934602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.524659</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190445E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.530965</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.509122</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.304283</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190241E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.675332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.909236</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.105756</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189174E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.979621</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.007584</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.400636</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190469E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.103444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.462777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.121252</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191811E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.976689</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.325753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.059556</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191594E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.805153</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.687169</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.403741</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190136E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.712060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.616907</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.674243</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3882648E+07</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.020569</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.434708</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.630798</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3882648E+07</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.790023</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.503766</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.029459</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3882648E+07</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.711184</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.006525</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.144654</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3882649E+07</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.419639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.443210</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.215376</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4361417E+07</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.108864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.109868</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.548605</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4276095E+05</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.140083</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.569523</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.319790</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1227898E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6426085E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2463172E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4859936E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3407105E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4918732E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1229683E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8012908E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4249754E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4873432E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1690764E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2151845E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4610808E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4507490E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6725170E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5054828E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1350661E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1749889E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6702418E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3742485E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.410890</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.572848</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.100411</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3034003E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2317377E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4888538E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2260330E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1488784E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1207313E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3018282E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1744725E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1684561E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2422911E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2859601E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2700920E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1586806E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6988861E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1361160E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7643915E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1573973E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1459380E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5134490E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4856446E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.499044</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.133216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.620679</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1268904E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4373209E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1945890E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3064534E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2438667E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4883192E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1220798E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2019631E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9741455E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1510992E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1012071E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8033443E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2087268E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2185865E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4914701E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2411087E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5893704E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4513013E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4447605E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4090954E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.104755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.069234</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.401871</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1287687E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9346613E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6525542E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5374932E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3985798E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5139121E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1284780E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8825572E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4402927E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5119353E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1799319E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2313858E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5145390E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4802479E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7098599E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5336775E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1387168E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1810567E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6765390E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3847246E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.187268</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.041815</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.686987</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1928608E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3844038E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2611301E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1551493E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2355971E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7379769E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1844942E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2015321E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6011420E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1236056E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3078415E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4311888E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1233473E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8229569E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1124169E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8433727E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1745502E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2389267E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7320581E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4831692E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.081474</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.637610</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.452788</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5737349E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1375139E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4559579E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1261859E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3013636E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2476998E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6192496E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1591577E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2374322E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4843502E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6578827E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6965158E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3863310E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1634306E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2826333E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2138980E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7870526E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8619822E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5782427E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2717710E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.294651</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.736278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.831825</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1989049E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9350174E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8546766E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3280254E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1902233E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7285790E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1821447E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2074128E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6410312E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9069705E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3160306E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4499165E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1338859E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8575231E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1164477E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8398373E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1720253E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2364854E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7364021E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4882056E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.571455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.475945</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.440821</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1084016E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1521145E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1074702E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7863555E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7352161E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4227221E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1056805E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1290376E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8655345E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1341537E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8569870E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6571688E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1998182E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1771873E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4062950E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1962475E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4404345E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3308489E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4361051E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4455770E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.865030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.997536</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.089188</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1252210E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1737396E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1546045E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7918200E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3619372E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5273866E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1318466E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8794963E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4095241E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2200430E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1778884E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2239301E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4604175E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4626878E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6876726E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5444951E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1441282E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1873678E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6728315E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3777852E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.041154</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.088650</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.362609</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4477281E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2112311E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1558845E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1078900E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9315763E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1928908E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4822271E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9015376E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2016782E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2199031E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4835758E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4849246E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1348770E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1174188E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2128039E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1574342E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6287160E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6450141E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5517698E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2504059E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.755625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.387666</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.301864</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1315192E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1014344E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7589415E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6442871E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1944110E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5584362E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1396091E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9803388E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4197156E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3687706E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1907329E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2418567E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5112381E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4939741E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7271196E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5824632E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1492744E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1953957E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6793574E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3901964E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.649542</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.150304</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.192263</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1686395E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1447332E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3469447E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4336809E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1405126E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4141758E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1035439E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9827594E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8564341E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2149986E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2168269E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3301099E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1132830E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6881199E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9647201E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4592993E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1045532E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1419855E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7132846E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4392974E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.555081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.671022</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.355177</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1133203E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1362293E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3320043E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1283865E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3119403E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4665976E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1166494E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1430950E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8443392E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1254111E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9418153E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7171368E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2246785E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1879874E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4288217E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2166415E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4399472E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3383948E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4383813E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4924262E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.106354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.169344</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.311975</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1962816E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4035349E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1490778E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2376571E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3261280E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5319370E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1329843E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1454824E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8587874E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4149788E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2789982E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4250121E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1460139E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8424767E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1146957E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6086247E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1216344E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1655412E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7345322E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5003720E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.226602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.518110</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.237734</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1327854E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8972135E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7700736E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4563326E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6115036E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5612266E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1403066E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1003690E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4243513E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7650508E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1927699E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2452332E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5246329E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5003250E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7350816E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5875501E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1511531E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1984441E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6806387E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3887119E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.009477</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.587053</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.524873</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1277941E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4053747E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2659873E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3053313E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1876618E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5376328E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1344082E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9239171E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4155711E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1430661E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1826991E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2309899E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4829087E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4754075E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7037562E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5584082E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1473644E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1924480E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6755288E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3789301E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.443395</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.869341</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.473201</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1728612E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3186121E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1335737E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2876172E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3079134E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4394290E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1098573E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1057795E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8411764E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1878136E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2272537E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3446502E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1173965E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7111838E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9922687E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4889662E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1078282E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1462161E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7167250E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4534680E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.898386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.020546</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.424034</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7896990E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2128261E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2292483E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7795927E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1967022E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3260731E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8151827E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3076155E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3071856E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3223577E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9608091E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1106436E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1456264E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2502268E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4069854E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3016841E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9677832E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1144372E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6148299E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3117270E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.908853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.683992</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.073179</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8123745E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8468537E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1206922E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7044987E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4541764E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3508758E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8771895E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3454005E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2992634E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1359338E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1022311E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1167432E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1451213E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2598524E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4203283E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3273472E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1046782E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1246642E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6182130E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3127175E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.595297</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.347805</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.021503</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1573172E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1516647E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8260753E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8344020E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9599960E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3772794E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9431985E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8278397E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8373568E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2704156E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1945122E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2947045E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1001923E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6272203E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8913556E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4116573E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9764038E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1315703E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7036702E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4216056E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.986102</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.496367</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.350025</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1982867E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9623093E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2705691E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8660527E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3206000E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7334374E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1833594E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2075067E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6334897E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1136199E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3158333E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4483073E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1324740E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8539713E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1160345E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8444175E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1726946E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2371302E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7359636E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4889659E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.998770</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.202830</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.580560</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1966972E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3163568E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8898584E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8558722E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3044294E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7402665E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1850666E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2071764E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6192822E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1225799E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3143919E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4437171E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1293252E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8448557E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1149729E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8503630E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1743792E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2391765E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7348300E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4876518E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.395690</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.329909</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.553697</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2015205E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1274573E-08</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4957518E-09</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1164988E-08</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1468639E-09</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7370394E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1842599E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2127738E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6476214E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9805152E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3217243E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4591887E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1374644E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8725910E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1181983E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8521778E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1729623E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2378790E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7382431E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4926958E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.916476</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.329649</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.291781</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3377055E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8538957E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6207983E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2584423E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5262650E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1463960E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3659901E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3297664E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1660788E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9720244E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3452987E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3246073E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2069139E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8061872E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1539686E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1016474E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3003379E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2848822E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5236048E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3384433E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.038407</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.203034</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.246437</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3369863E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3149582E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2992431E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8276435E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5293648E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1386493E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3466232E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2755266E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1747361E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7372347E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3320281E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3174330E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1459510E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8038988E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1535918E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9359759E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2377252E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2253051E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5233997E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3937218E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.234872</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.627664</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.138864</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4463795E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2661581E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1452662E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2440598E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1061735E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1764198E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4410495E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7457786E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2194015E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6474395E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4553112E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4695729E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1426169E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1169474E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2120697E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1401038E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5075400E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5190782E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5514577E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2760448E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.739756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.234160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.886178</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8682612E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6306002E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3632077E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5457603E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3158942E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3639582E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9098955E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3966761E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3223386E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2712361E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1095421E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1280947E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1855256E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2839568E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4534195E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3464199E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1101722E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1334413E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6262562E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3144350E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.735209</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.513377</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.347579</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3354990E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2851421E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1544088E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1520023E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1853625E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1391622E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3479055E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2658727E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1728134E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4448471E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3321415E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3163776E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1576397E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7991717E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1528127E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9317138E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2268263E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2147400E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5229746E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4107610E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.937021</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.817790</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.505375</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8731089E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1189843E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2991043E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1140039E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1630200E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3837580E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9593951E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4242213E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3085577E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2329482E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1132978E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1306561E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1735829E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2860726E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4563033E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3663676E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1171806E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1422099E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6269352E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3126522E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.010840</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.225573</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.683881</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1732921E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2103880E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4590241E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1399976E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1501891E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6485659E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1621415E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1565883E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5723001E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5421437E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2627503E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3633591E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1006088E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7135486E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9950864E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7221273E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1590407E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2157209E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7170720E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4540520E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.064557</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.476034</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.315541</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1784169E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4775252E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1686698E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4439615E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4978888E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7076772E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1769193E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1748293E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5506020E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3712336E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2802998E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3836802E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1033805E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7418219E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1028679E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7920507E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1692343E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2294097E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7211401E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4680203E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.472371</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.688572</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.617128</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1995445E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3253692E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1756120E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3355111E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2718453E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7427247E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1856812E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2118152E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6321955E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1399391E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194321E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4531831E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1337510E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8612012E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1168754E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8565430E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1746749E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2400087E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7368543E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4903642E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.663386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.634233</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.691032</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2226319E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4752818E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6432029E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6326320E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4666406E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8053931E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2013483E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2612854E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6997092E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1910536E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3690409E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5367335E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1676926E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9965557E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1324677E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9548762E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1829669E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2530520E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7523006E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5218848E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.258900</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.380381</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.670297</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2204930E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1721087E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1517779E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1052176E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8046217E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8238305E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2059576E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2620182E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6731316E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1108832E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3683661E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5307746E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1624085E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9838106E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1310108E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9730119E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1853691E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2553270E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7509383E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5249050E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.203863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.543306</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.800797</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1919482E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2093927E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1028290E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1129961E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1431900E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7325502E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1831376E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1988682E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6008268E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1252837E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3054816E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4278257E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1223441E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8177688E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1118101E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8361304E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1734308E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2372745E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7313911E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4821119E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.057833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.308978</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.717733</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1973604E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2160873E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7898847E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7113478E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1881340E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7253190E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1813298E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2045899E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6356006E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8764239E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3129753E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4446209E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1316456E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8486564E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1154157E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8344421E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1716565E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2358336E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7353041E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4861116E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <list cmlx:templateRef="bondPaths">
                     <array dataType="xsd:integer" dictRef="a:bondPath" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="a:cp" size="30">61 46 40 57 44 52 54 56 48 41 47 43 31 35 37 34 26 32 30 60 36 29 58 51 55 59 45 39 42 49</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx1" size="30">1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 18</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx2" size="30">10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 21</array>
                     <array dataType="xsd:double" dictRef="a:distance" size="30">1.819484 1.817715 1.958265 1.815280 2.152889 2.131065 2.115594 1.849034 1.811221 1.973050 1.821110 2.178203 2.295451 2.393330 1.741177 1.981680 1.999180 1.816206 1.827185 1.828808 1.960297 1.980678 1.773049 2.414320 1.869760 1.775061 1.770368 1.673670 1.730226 2.443672</array>
                     <array dataType="xsd:double" dictRef="a:length" size="30">1.819543 1.817757 1.958468 1.815301 2.154321 2.131615 2.115929 1.849269 1.811308 1.973303 1.821136 2.179662 2.297582 2.395769 1.741224 1.981902 1.999608 1.816275 1.827190 1.828812 1.960484 1.981037 1.773067 2.415640 1.870003 1.775071 1.770469 1.673679 1.730296 2.446041</array>
                     <array dataType="xsd:double" dictRef="a:steps" size="30">23 22 24 22 25 27 26 23 23 25 22 25 27 27 23 25 25 23 25 22 25 25 23 27 23 23 23 22 23 27</array>
                  </list>
               </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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Ta O Ta O O O Ta O Ta O W O O As O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-1.0320 2.0282 -1.0119 2.0024 -1.0084 -1.0274 -0.9915 2.0012 -1.0229 2.0094 -0.9079 2.2996 -1.0701 -1.0040 1.8616 -1.0617 -1.0877 -1.0505 -1.0186 -1.0191 -1.0270 -1.0071 -0.9747 -0.8980 -0.9818</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="25">1.9322 2.1412 1.9292 2.1513 1.9333 1.9263 1.9363 2.1514 1.9302 2.1465 1.9513 2.1207 1.9185 1.9338 0.9247 1.9166 1.9220 1.9195 1.9328 1.9302 1.9346 1.9311 1.9483 1.9470 1.9326</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="25">5.0760 6.1364 5.0538 6.1447 5.0510 5.0716 5.0302 6.1360 5.0699 6.1351 4.9261 6.1382 5.1265 5.0459 1.6561 5.1209 5.1394 5.1002 5.0616 5.0661 5.0623 5.0525 4.9977 4.9209 5.0191</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="25">0.0238 2.6633 0.0288 2.6706 0.0242 0.0296 0.0250 2.6802 0.0228 2.6778 0.0305 3.4142 0.0251 0.0243 10.5576 0.0242 0.0262 0.0308 0.0242 0.0228 0.0302 0.0236 0.0287 0.0302 0.0301</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="25">0.0000 14.0311 0.0000 14.0311 0.0000 0.0000 0.0000 14.0312 0.0000 14.0311 0.0000 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Ta O Ta O O O Ta O Ta O W O O As O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="25">-1.115657 2.251677 -1.032950 2.266505 -1.101205 -1.125999 -1.080924 2.245747 -1.133764 2.241859 -0.963803 2.391184 -1.107579 -1.096265 2.256579 -1.107156 -1.111161 -1.118911 -1.107130 -1.128372 -1.035325 -1.104700 -1.117769 -0.967759 -1.097123</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="25">-1.051392 1.827444 -0.810873 1.850513 -1.039304 -0.811876 -1.010295 1.825726 -1.092034 1.815206 -0.866625 1.911630 -0.878799 -1.014980 1.760577 -0.853109 -0.915057 -0.774003 -1.044230 -1.077343 -0.864306 -1.039323 -1.007930 -0.883117 -0.956499</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="25">-1.065425 1.949506 -0.891830 1.960335 -1.054784 -0.947691 -0.994513 1.984917 -1.103593 1.996171 -0.867969 2.002945 -0.984633 -1.016424 1.794248 -0.985373 -0.980423 -0.877391 -1.053325 -1.096415 -0.899858 -1.054746 -0.968640 -0.878241 -0.966846</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">13.48484339 0.93412133 6.15917322</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">14.85425860</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-84.15267828 15.54337199 11.84967860 -33.81572202 2.91459296 117.96840030</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-156.8263</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">207.6521</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">6.8239</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-219.6408</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-68.3816</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-230.3728</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:33  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:39  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tantalum (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:46  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:49  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:52  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun19-2024 16:35:53  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">Jun19-2024 16:35:57  Nodes: 1  Procs: 5</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-7</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.59729569</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.93834246</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.21709888</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.32606796</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.38182973</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.40309480</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.42668578</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.43377740</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.44058407</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.44436798</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.44767784</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.44969650</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45141846</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45308184</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45420196</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45483786</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45550792</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45566537</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45609850</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45731966</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45763259</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.45783604</scalar>
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                          dictRef="cc:potentialEnergy"
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