<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</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">Mar08-2024 05:15:59</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc: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="156" startLine="154">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="159" startLine="158">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="167" startLine="161">
                     <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">0.35</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.02</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.39</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="4">1 2 3 1</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="4">1.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="4"
                            units="nonsi:electronvolt">-6.493 2.471 41.409 11.031</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="4">S S S P</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="4">S S P S</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 1 3</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="4">1.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="4"
                            units="nonsi:electronvolt">-6.4931 2.4706 11.0309 41.4090</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">H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">-0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">1.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">0.0000</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">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  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:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</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">Mar08-2024 05:15:59</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc: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="814" startLine="812">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="817" startLine="816">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="825" startLine="819">
                     <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">0.74</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.04</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.81</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="12">1 2 3 4 5 1 2 3 4 1 2 3</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="12">2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="12"
                            units="nonsi:electronvolt">-64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="12">S S S S S P P P P 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="12">S P S D P S D S P D S P</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 1 2 1 2 3 2 4 3 3 5 4</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="12">2.00 6.00 1.00 5.00 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="12"
                            units="nonsi:electronvolt">-64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456</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">Mo</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">3.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">6.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">5.0000</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">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:00  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d 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:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</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">Mar08-2024 05:16:01</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc: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="1733" startLine="1731">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1736" startLine="1735">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1744" startLine="1738">
                     <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">1.35</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.02</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1.41</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">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:00  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:01  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:02  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:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</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">Mar08-2024 05:16:03</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
               <parameter dictRef="cc:nodeName">
                  <array dataType="xsd:string" size="24">kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198</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="2796" startLine="2794">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2799" startLine="2798">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2807" startLine="2801">
                     <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">0.46</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.02</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.51</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">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:00  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:01  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:02  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">Mar08-2024 05:16:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:03  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:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</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">Mar08-2024 05:16:04</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
               <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="-0.1165"
                        y3="1.0815"
                        z3="-0.5754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4488"
                        y3="-0.4187"
                        z3="1.5329"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5937"
                        y3="1.3894"
                        z3="-0.5656"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.5581"
                        y3="0.2033"
                        z3="-0.1115"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.2311"
                        y3="-0.0993"
                        z3="-1.7067"/>
                  <atom elementType="W"
                        id="a6"
                        x3="-1.5589"
                        y3="-0.2168"
                        z3="0.0268"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.5770"
                        y3="-1.1432"
                        z3="0.9611"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.1408"
                        y3="-1.4037"
                        z3="-1.1316"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.1095"
                        y3="-1.0203"
                        z3="0.5689"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.3750"
                        y3="1.5979"
                        z3="0.5876"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.4286"
                        y3="-0.8009"
                        z3="0.9973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
               </bondArray>
               <formula concise="HMoO8W"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">407.7751999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1165,1.0815,-.5754;-2.4488,-.4187,1.5329;-2.5937,1.3894,-.5656;1.5581,.2033,-.1115;2.2311,-.0993,-1.7067;-1.5589,-.2168,.0268;2.577,-1.1432,.9611;-2.1408,-1.4037,-1.1316;.1095,-1.0203,.5689;2.375,1.5979,.5876;3.4286,-.8009,.9973;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3621" startLine="3619">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3625" startLine="3623">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3634" startLine="3627">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar08-2024 05:16:03</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="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar08-2024 05:16:00</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">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</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</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar08-2024 05:16:02</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="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar08-2024 05:15:59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.50275890</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15031590</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">0.05215861</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">0.15031590</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05215861</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06183741</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">0.02299196</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="-0.101564"
                                 y3="1.105003"
                                 z3="-0.578776"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.42444"
                                 y3="-0.447017"
                                 z3="1.567253"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.619785"
                                 y3="1.357281"
                                 z3="-0.572437"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.548932"
                                 y3="0.213484"
                                 z3="-0.122456"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.228867"
                                 y3="-0.111754"
                                 z3="-1.718778"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.593554"
                                 y3="-0.169118"
                                 z3="0.005779"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.552997"
                                 y3="-1.152993"
                                 z3="0.969591"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.142706"
                                 y3="-1.41519"
                                 z3="-1.147059"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.086767"
                                 y3="-0.989575"
                                 z3="0.561178"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.394648"
                                 y3="1.592379"
                                 z3="0.595913"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.490437"
                                 y3="-0.813299"
                                 z3="1.023592"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1016,1.105,-.5788;-2.4244,-.447,1.5673;-2.6198,1.3573,-.5724;1.5489,.2135,-.1225;2.2289,-.1118,-1.7188;-1.5936,-.1691,.0058;2.553,-1.153,.9696;-2.1427,-1.4152,-1.1471;.0868,-.9896,.5612;2.3946,1.5924,.5959;3.4904,-.8133,1.0236;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.51962574</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10718825</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">0.03097989</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">0.10718825</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03097989</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06039898</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">0.02197547</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="-0.085618"
                                 y3="1.131385"
                                 z3="-0.584465"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.382449"
                                 y3="-0.468401"
                                 z3="1.58936"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.628668"
                                 y3="1.296882"
                                 z3="-0.564398"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.541875"
                                 y3="0.231637"
                                 z3="-0.134891"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.228544"
                                 y3="-0.121573"
                                 z3="-1.728113"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.629945"
                                 y3="-0.121676"
                                 z3="-0.015916"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.53071"
                                 y3="-1.156995"
                                 z3="0.979014"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.129647"
                                 y3="-1.419472"
                                 z3="-1.154733"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.079718"
                                 y3="-0.953958"
                                 z3="0.558604"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.413537"
                                 y3="1.593463"
                                 z3="0.599944"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.482543"
                                 y3="-0.842092"
                                 z3="1.039394"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0856,1.1314,-.5845;-2.3824,-.4684,1.5894;-2.6287,1.2969,-.5644;1.5419,.2316,-.1349;2.2285,-.1216,-1.7281;-1.6299,-.1217,-.0159;2.5307,-1.157,.979;-2.1296,-1.4195,-1.1547;.0797,-.954,.5586;2.4135,1.5935,.5999;3.4825,-.8421,1.0394;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52720852</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04888189</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">0.01489451</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">0.04888189</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01489451</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01304648</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">0.00556580</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="-0.085489"
                                 y3="1.131403"
                                 z3="-0.586978"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.389049"
                                 y3="-0.460197"
                                 z3="1.586519"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.632475"
                                 y3="1.289599"
                                 z3="-0.555676"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.540432"
                                 y3="0.231631"
                                 z3="-0.135207"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.230541"
                                 y3="-0.128461"
                                 z3="-1.725524"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.640992"
                                 y3="-0.122673"
                                 z3="-0.018663"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.543746"
                                 y3="-1.154822"
                                 z3="0.981554"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.132854"
                                 y3="-1.413425"
                                 z3="-1.163534"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.092765"
                                 y3="-0.954493"
                                 z3="0.563631"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.414071"
                                 y3="1.590406"
                                 z3="0.603469"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.479905"
                                 y3="-0.839768"
                                 z3="1.034208"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0855,1.1314,-.587;-2.389,-.4602,1.5865;-2.6325,1.2896,-.5557;1.5404,.2316,-.1352;2.2305,-.1285,-1.7255;-1.641,-.1227,-.0187;2.5437,-1.1548,.9816;-2.1329,-1.4134,-1.1635;.0928,-.9545,.5636;2.4141,1.5904,.6035;3.4799,-.8398,1.0342;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52855326</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02657700</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">0.00827023</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">0.02657700</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00827023</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02758883</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">0.00871801</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="-0.087046"
                                 y3="1.130678"
                                 z3="-0.590662"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.400766"
                                 y3="-0.456352"
                                 z3="1.57807"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.643971"
                                 y3="1.2953"
                                 z3="-0.552917"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.537368"
                                 y3="0.226613"
                                 z3="-0.131898"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.231348"
                                 y3="-0.140126"
                                 z3="-1.719257"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.657135"
                                 y3="-0.123799"
                                 z3="-0.021241"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.571334"
                                 y3="-1.15437"
                                 z3="0.983319"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.13956"
                                 y3="-1.405745"
                                 z3="-1.169689"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.109326"
                                 y3="-0.955493"
                                 z3="0.572925"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.412488"
                                 y3="1.582876"
                                 z3="0.610392"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.487213"
                                 y3="-0.830382"
                                 z3="1.024758"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.087,1.1307,-.5907;-2.4008,-.4564,1.5781;-2.644,1.2953,-.5529;1.5374,.2266,-.1319;2.2313,-.1401,-1.7193;-1.6571,-.1238,-.0212;2.5713,-1.1544,.9833;-2.1396,-1.4057,-1.1697;.1093,-.9555,.5729;2.4125,1.5829,.6104;3.4872,-.8304,1.0248;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52937463</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01125910</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">0.00356558</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">0.01125910</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00356558</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01275990</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">0.00519950</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="-0.086968"
                                 y3="1.133933"
                                 z3="-0.595214"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.402418"
                                 y3="-0.460636"
                                 z3="1.574105"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.653201"
                                 y3="1.295801"
                                 z3="-0.554538"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.534463"
                                 y3="0.223408"
                                 z3="-0.130087"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.229415"
                                 y3="-0.146806"
                                 z3="-1.71711"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.667122"
                                 y3="-0.116226"
                                 z3="-0.02458"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.583146"
                                 y3="-1.159521"
                                 z3="0.982504"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.142078"
                                 y3="-1.402469"
                                 z3="-1.169188"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.113997"
                                 y3="-0.951061"
                                 z3="0.577948"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.411393"
                                 y3="1.577913"
                                 z3="0.615468"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.499973"
                                 y3="-0.825135"
                                 z3="1.024494"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.087,1.1339,-.5952;-2.4024,-.4606,1.5741;-2.6532,1.2958,-.5545;1.5345,.2234,-.1301;2.2294,-.1468,-1.7171;-1.6671,-.1162,-.0246;2.5831,-1.1595,.9825;-2.1421,-1.4025,-1.1692;.114,-.9511,.5779;2.4114,1.5779,.6155;3.5,-.8251,1.0245;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52957001</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00600519</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">0.00226460</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">0.00600519</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00226460</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01250643</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">0.00514850</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="-0.088296"
                                 y3="1.134097"
                                 z3="-0.601449"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.405168"
                                 y3="-0.462437"
                                 z3="1.570612"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.665205"
                                 y3="1.303499"
                                 z3="-0.557053"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.532959"
                                 y3="0.217733"
                                 z3="-0.12742"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.227266"
                                 y3="-0.151231"
                                 z3="-1.715533"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.669741"
                                 y3="-0.112142"
                                 z3="-0.025807"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.595652"
                                 y3="-1.16617"
                                 z3="0.979564"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.143005"
                                 y3="-1.399736"
                                 z3="-1.168416"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.119135"
                                 y3="-0.950077"
                                 z3="0.583579"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.406775"
                                 y3="1.573356"
                                 z3="0.620751"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.510228"
                                 y3="-0.817691"
                                 z3="1.024973"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0883,1.1341,-.6014;-2.4052,-.4624,1.5706;-2.6652,1.3035,-.5571;1.533,.2177,-.1274;2.2273,-.1512,-1.7155;-1.6697,-.1121,-.0258;2.5957,-1.1662,.9796;-2.143,-1.3997,-1.1684;.1191,-.9501,.5836;2.4068,1.5734,.6208;3.5102,-.8177,1.025;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52968499</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00728653</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">0.00187441</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">0.00728653</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187441</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00403499</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">0.00207385</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="-0.089291"
                                 y3="1.133586"
                                 z3="-0.605484"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.402059"
                                 y3="-0.461681"
                                 z3="1.570624"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.668704"
                                 y3="1.302564"
                                 z3="-0.555636"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.531797"
                                 y3="0.215372"
                                 z3="-0.127186"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.225814"
                                 y3="-0.152679"
                                 z3="-1.715756"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.669763"
                                 y3="-0.108408"
                                 z3="-0.027225"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.59877"
                                 y3="-1.168978"
                                 z3="0.978045"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.140345"
                                 y3="-1.397588"
                                 z3="-1.169362"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.119749"
                                 y3="-0.94875"
                                 z3="0.585767"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.403354"
                                 y3="1.571167"
                                 z3="0.623337"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.511277"
                                 y3="-0.815405"
                                 z3="1.026676"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0893,1.1336,-.6055;-2.4021,-.4617,1.5706;-2.6687,1.3026,-.5556;1.5318,.2154,-.1272;2.2258,-.1527,-1.7158;-1.6698,-.1084,-.0272;2.5988,-1.169,.978;-2.1403,-1.3976,-1.1694;.1197,-.9487,.5858;2.4034,1.5712,.6233;3.5113,-.8154,1.0267;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52972478</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00442275</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">0.00136920</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">0.00442275</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00136920</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01517119</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">0.00779292</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="-0.094747"
                                 y3="1.128901"
                                 z3="-0.619786"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.390365"
                                 y3="-0.456872"
                                 z3="1.570804"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.680779"
                                 y3="1.302129"
                                 z3="-0.551183"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.527081"
                                 y3="0.205443"
                                 z3="-0.125718"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.220605"
                                 y3="-0.15751"
                                 z3="-1.715822"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.667813"
                                 y3="-0.096645"
                                 z3="-0.031515"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.610972"
                                 y3="-1.178254"
                                 z3="0.971565"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.129955"
                                 y3="-1.38871"
                                 z3="-1.174003"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.122459"
                                 y3="-0.946032"
                                 z3="0.594759"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.388182"
                                 y3="1.563094"
                                 z3="0.632731"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.514959"
                                 y3="-0.806344"
                                 z3="1.03197"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0947,1.1289,-.6198;-2.3904,-.4569,1.5708;-2.6808,1.3021,-.5512;1.5271,.2054,-.1257;2.2206,-.1575,-1.7158;-1.6678,-.0966,-.0315;2.611,-1.1783,.9716;-2.13,-1.3887,-1.174;.1225,-.946,.5948;2.3882,1.5631,.6327;3.515,-.8063,1.032;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52978476</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233369</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">0.00088943</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">0.00233369</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088943</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00722300</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">0.00311101</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="-0.097751"
                                 y3="1.125429"
                                 z3="-0.624367"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.385107"
                                 y3="-0.453982"
                                 z3="1.571143"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.685189"
                                 y3="1.303631"
                                 z3="-0.549871"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.524953"
                                 y3="0.201144"
                                 z3="-0.124759"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.219055"
                                 y3="-0.159219"
                                 z3="-1.715277"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.666592"
                                 y3="-0.09278"
                                 z3="-0.033127"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.615533"
                                 y3="-1.180619"
                                 z3="0.968976"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.125581"
                                 y3="-1.385168"
                                 z3="-1.176561"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.123714"
                                 y3="-0.946311"
                                 z3="0.59847"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.380959"
                                 y3="1.560496"
                                 z3="0.636035"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.516605"
                                 y3="-0.803421"
                                 z3="1.033138"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0978,1.1254,-.6244;-2.3851,-.454,1.5711;-2.6852,1.3036,-.5499;1.525,.2011,-.1248;2.2191,-.1592,-1.7153;-1.6666,-.0928,-.0331;2.6155,-1.1806,.969;-2.1256,-1.3852,-1.1766;.1237,-.9463,.5985;2.381,1.5605,.636;3.5166,-.8034,1.0331;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52979509</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141005</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">0.00061579</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">0.00141005</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061579</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00576291</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">0.00219472</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="-0.100429"
                                 y3="1.12177"
                                 z3="-0.625211"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.381409"
                                 y3="-0.450434"
                                 z3="1.571419"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.688115"
                                 y3="1.305442"
                                 z3="-0.550307"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.523465"
                                 y3="0.198327"
                                 z3="-0.123331"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.218872"
                                 y3="-0.159785"
                                 z3="-1.713996"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.66609"
                                 y3="-0.090681"
                                 z3="-0.034514"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.617968"
                                 y3="-1.18012"
                                 z3="0.967929"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.123108"
                                 y3="-1.383249"
                                 z3="-1.178554"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.125083"
                                 y3="-0.948344"
                                 z3="0.600846"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.375197"
                                 y3="1.560156"
                                 z3="0.637895"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.519164"
                                 y3="-0.803881"
                                 z3="1.031623"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1004,1.1218,-.6252;-2.3814,-.4504,1.5714;-2.6881,1.3054,-.5503;1.5235,.1983,-.1233;2.2189,-.1598,-1.714;-1.6661,-.0907,-.0345;2.618,-1.1801,.9679;-2.1231,-1.3832,-1.1786;.1251,-.9483,.6008;2.3752,1.5602,.6379;3.5192,-.8039,1.0316;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52980168</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111215</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">0.00048833</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">0.00111215</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048833</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00352306</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">0.00173238</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="-0.101787"
                                 y3="1.120063"
                                 z3="-0.623317"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.379787"
                                 y3="-0.447262"
                                 z3="1.571515"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.689861"
                                 y3="1.305708"
                                 z3="-0.552772"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.523144"
                                 y3="0.197381"
                                 z3="-0.121676"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.219327"
                                 y3="-0.158938"
                                 z3="-1.712569"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.666626"
                                 y3="-0.089441"
                                 z3="-0.035693"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.618517"
                                 y3="-1.178423"
                                 z3="0.968626"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.122929"
                                 y3="-1.383346"
                                 z3="-1.178597"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.126369"
                                 y3="-0.950806"
                                 z3="0.601294"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.371999"
                                 y3="1.561668"
                                 z3="0.638835"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.522233"
                                 y3="-0.807404"
                                 z3="1.028154"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1018,1.1201,-.6233;-2.3798,-.4473,1.5715;-2.6899,1.3057,-.5528;1.5231,.1974,-.1217;2.2193,-.1589,-1.7126;-1.6666,-.0894,-.0357;2.6185,-1.1784,.9686;-2.1229,-1.3833,-1.1786;.1264,-.9508,.6013;2.372,1.5617,.6388;3.5222,-.8074,1.0282;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52980830</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00147559</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">0.00045784</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">0.00147559</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045784</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00554188</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">0.00258481</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="-0.103101"
                                 y3="1.119533"
                                 z3="-0.620355"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.378311"
                                 y3="-0.442131"
                                 z3="1.571599"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.692902"
                                 y3="1.304414"
                                 z3="-0.557746"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.523302"
                                 y3="0.196372"
                                 z3="-0.119039"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.219492"
                                 y3="-0.156853"
                                 z3="-1.71071"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.667623"
                                 y3="-0.087357"
                                 z3="-0.037362"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.619727"
                                 y3="-1.17723"
                                 z3="0.969709"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.123039"
                                 y3="-1.384527"
                                 z3="-1.177004"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.12801"
                                 y3="-0.95381"
                                 z3="0.600976"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.368323"
                                 y3="1.563545"
                                 z3="0.641117"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.526722"
                                 y3="-0.812757"
                                 z3="1.022612"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1031,1.1195,-.6204;-2.3783,-.4421,1.5716;-2.6929,1.3044,-.5577;1.5233,.1964,-.119;2.2195,-.1569,-1.7107;-1.6676,-.0874,-.0374;2.6197,-1.1772,.9697;-2.123,-1.3845,-1.177;.128,-.9538,.601;2.3683,1.5635,.6411;3.5267,-.8128,1.0226;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52981387</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119632</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">0.00034823</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">0.00119632</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034823</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00665709</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">0.00292681</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="-0.104396"
                                 y3="1.120464"
                                 z3="-0.617488"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.376682"
                                 y3="-0.435474"
                                 z3="1.571954"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.696728"
                                 y3="1.30196"
                                 z3="-0.564253"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.523655"
                                 y3="0.195054"
                                 z3="-0.116117"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.218944"
                                 y3="-0.153872"
                                 z3="-1.70908"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.668504"
                                 y3="-0.084905"
                                 z3="-0.039096"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.621991"
                                 y3="-1.177834"
                                 z3="0.970023"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.122709"
                                 y3="-1.386723"
                                 z3="-1.174019"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.129319"
                                 y3="-0.956402"
                                 z3="0.599845"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.364704"
                                 y3="1.564225"
                                 z3="0.645102"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.531007"
                                 y3="-0.817293"
                                 z3="1.016931"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1044,1.1205,-.6175;-2.3767,-.4355,1.572;-2.6967,1.302,-.5643;1.5237,.1951,-.1161;2.2189,-.1539,-1.7091;-1.6685,-.0849,-.0391;2.622,-1.1778,.97;-2.1227,-1.3867,-1.174;.1293,-.9564,.5998;2.3647,1.5642,.6451;3.531,-.8173,1.0169;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52982112</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075613</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">0.00027796</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">0.00075613</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027796</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02074051</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">0.00830272</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="-0.10828"
                                 y3="1.123584"
                                 z3="-0.609773"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.371181"
                                 y3="-0.414734"
                                 z3="1.573772"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.707128"
                                 y3="1.294394"
                                 z3="-0.583252"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.524138"
                                 y3="0.191201"
                                 z3="-0.108421"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.217114"
                                 y3="-0.144495"
                                 z3="-1.705076"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.670303"
                                 y3="-0.078681"
                                 z3="-0.043633"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.628725"
                                 y3="-1.181399"
                                 z3="0.968621"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.120809"
                                 y3="-1.393835"
                                 z3="-1.164975"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.13239"
                                 y3="-0.963137"
                                 z3="0.59612"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.354763"
                                 y3="1.564049"
                                 z3="0.658056"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.541172"
                                 y3="-0.827748"
                                 z3="1.002362"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1083,1.1236,-.6098;-2.3712,-.4147,1.5738;-2.7071,1.2944,-.5833;1.5241,.1912,-.1084;2.2171,-.1445,-1.7051;-1.6703,-.0787,-.0436;2.6287,-1.1814,.9686;-2.1208,-1.3938,-1.165;.1324,-.9631,.5961;2.3548,1.564,.6581;3.5412,-.8277,1.0024;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52982627</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00186774</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">0.00059984</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">0.00186774</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059984</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04660297</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">0.01762835</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="-0.11682"
                                 y3="1.129939"
                                 z3="-0.594444"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.357238"
                                 y3="-0.368131"
                                 z3="1.578072"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.72847"
                                 y3="1.277739"
                                 z3="-0.623194"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.524019"
                                 y3="0.182204"
                                 z3="-0.093366"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.213205"
                                 y3="-0.123344"
                                 z3="-1.697533"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.673163"
                                 y3="-0.065952"
                                 z3="-0.053126"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.643634"
                                 y3="-1.191122"
                                 z3="0.962049"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.116233"
                                 y3="-1.409135"
                                 z3="-1.144885"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.13874"
                                 y3="-0.977499"
                                 z3="0.587574"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.333028"
                                 y3="1.560211"
                                 z3="0.687503"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.559898"
                                 y3="-0.845709"
                                 z3="0.975149"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1168,1.1299,-.5944;-2.3572,-.3681,1.5781;-2.7285,1.2777,-.6232;1.524,.1822,-.0934;2.2132,-.1233,-1.6975;-1.6732,-.066,-.0531;2.6436,-1.1911,.962;-2.1162,-1.4091,-1.1449;.1387,-.9775,.5876;2.333,1.5602,.6875;3.5599,-.8457,.9751;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52982850</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00494402</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">0.00120408</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">0.00494402</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120408</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05134289</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">0.01891791</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="-0.12642"
                                 y3="1.13519"
                                 z3="-0.580651"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.339078"
                                 y3="-0.316788"
                                 z3="1.581722"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.752499"
                                 y3="1.260138"
                                 z3="-0.663273"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.522725"
                                 y3="0.170692"
                                 z3="-0.077964"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.209298"
                                 y3="-0.10128"
                                 z3="-1.689329"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.676146"
                                 y3="-0.051069"
                                 z3="-0.064355"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.661161"
                                 y3="-1.202174"
                                 z3="0.95324"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.111128"
                                 y3="-1.423687"
                                 z3="-1.123537"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.146271"
                                 y3="-0.993659"
                                 z3="0.578762"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.306937"
                                 y3="1.553619"
                                 z3="0.720323"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.57948"
                                 y3="-0.861783"
                                 z3="0.948861"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1264,1.1352,-.5807;-2.3391,-.3168,1.5817;-2.7525,1.2601,-.6633;1.5227,.1707,-.078;2.2093,-.1013,-1.6893;-1.6761,-.0511,-.0644;2.6612,-1.2022,.9532;-2.1111,-1.4237,-1.1235;.1463,-.9937,.5788;2.3069,1.5536,.7203;3.5795,-.8618,.9489;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52984776</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00648892</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">0.00157930</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">0.00648892</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00157930</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05734347</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">0.02117449</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="-0.137436"
                                 y3="1.139869"
                                 z3="-0.568974"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.315711"
                                 y3="-0.259444"
                                 z3="1.583834"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.781707"
                                 y3="1.241411"
                                 z3="-0.704435"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.520137"
                                 y3="0.155362"
                                 z3="-0.061206"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.204586"
                                 y3="-0.078754"
                                 z3="-1.67972"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.680028"
                                 y3="-0.032276"
                                 z3="-0.078401"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.683607"
                                 y3="-1.215323"
                                 z3="0.941942"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.105114"
                                 y3="-1.437287"
                                 z3="-1.099986"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.15563"
                                 y3="-1.011889"
                                 z3="0.569961"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.274615"
                                 y3="1.543218"
                                 z3="0.758298"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.60202"
                                 y3="-0.875687"
                                 z3="0.922488"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1374,1.1399,-.569;-2.3157,-.2594,1.5838;-2.7817,1.2414,-.7044;1.5201,.1554,-.0612;2.2046,-.0788,-1.6797;-1.68,-.0323,-.0784;2.6836,-1.2153,.9419;-2.1051,-1.4373,-1.1;.1556,-1.0119,.57;2.2746,1.5432,.7583;3.602,-.8757,.9225;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52990385</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00626268</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">0.00176204</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">0.00626268</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00176204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06839933</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">0.02536702</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="-0.150824"
                                 y3="1.14398"
                                 z3="-0.559244"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.285069"
                                 y3="-0.191045"
                                 z3="1.583557"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.818935"
                                 y3="1.219906"
                                 z3="-0.748543"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.516207"
                                 y3="0.134743"
                                 z3="-0.041339"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.198776"
                                 y3="-0.054519"
                                 z3="-1.667146"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.685296"
                                 y3="-0.007883"
                                 z3="-0.096999"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.71291"
                                 y3="-1.230881"
                                 z3="0.927692"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.097414"
                                 y3="-1.45042"
                                 z3="-1.07268"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.167767"
                                 y3="-1.033838"
                                 z3="0.561071"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.232563"
                                 y3="1.528107"
                                 z3="0.804509"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.629915"
                                 y3="-0.888949"
                                 z3="0.892922"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1508,1.144,-.5592;-2.2851,-.191,1.5836;-2.8189,1.2199,-.7485;1.5162,.1347,-.0413;2.1988,-.0545,-1.6671;-1.6853,-.0079,-.097;2.7129,-1.2309,.9277;-2.0974,-1.4504,-1.0727;.1678,-1.0338,.5611;2.2326,1.5281,.8045;3.6299,-.8889,.8929;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.53002651</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00554825</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">0.00218912</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">0.00554825</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00218912</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05863479</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">0.02472274</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="-0.163299"
                                 y3="1.143062"
                                 z3="-0.565824"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.252839"
                                 y3="-0.13241"
                                 z3="1.58144"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.862643"
                                 y3="1.208324"
                                 z3="-0.78005"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.507768"
                                 y3="0.10893"
                                 z3="-0.024805"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.189893"
                                 y3="-0.044933"
                                 z3="-1.656616"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.696398"
                                 y3="0.021795"
                                 z3="-0.115826"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.753194"
                                 y3="-1.247213"
                                 z3="0.906262"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.08646"
                                 y3="-1.453801"
                                 z3="-1.053632"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.181814"
                                 y3="-1.052386"
                                 z3="0.560585"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.18848"
                                 y3="1.501178"
                                 z3="0.854618"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.66109"
                                 y3="-0.883346"
                                 z3="0.877646"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4)8-10(5,6,7)9-1/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1633,1.1431,-.5658;-2.2528,-.1324,1.5814;-2.8626,1.2083,-.7801;1.5078,.1089,-.0248;2.1899,-.0449,-1.6566;-1.6964,.0218,-.1158;2.7532,-1.2472,.9063;-2.0865,-1.4538,-1.0536;.1818,-1.0524,.5606;2.1885,1.5012,.8546;3.6611,-.8833,.8776;/R:/0/N:4,7,5,10,2,3,8,1,9,6/E:(3,4)(5,6,7)(8,9)/CRV:3.1,4.1,5.1,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.53032948</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00889336</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">0.00262982</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">0.00889336</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00262982</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14114500</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">0.06342678</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="-0.191573"
                                 y3="1.124805"
                                 z3="-0.597152"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.175421"
                                 y3="0.008735"
                                 z3="1.568322"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.96478"
                                 y3="1.203791"
                                 z3="-0.837502"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.482027"
                                 y3="0.034792"
                                 z3="0.01164"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.163668"
                                 y3="-0.04062"
                                 z3="-1.634608"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.734957"
                                 y3="0.093791"
                                 z3="-0.163507"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.871407"
                                 y3="-1.269296"
                                 z3="0.841512"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.068691"
                                 y3="-1.451112"
                                 z3="-1.018467"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.219605"
                                 y3="-1.110664"
                                 z3="0.568399"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.074738"
                                 y3="1.410098"
                                 z3="0.985833"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.744577"
                                 y3="-0.835121"
                                 z3="0.85933"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.1916,1.1248,-.5972;-2.1754,.0087,1.5683;-2.9648,1.2038,-.8375;1.482,.0348,.0116;2.1637,-.0406,-1.6346;-1.735,.0938,-.1635;2.8714,-1.2693,.8415;-2.0687,-1.4511,-1.0185;.2196,-1.1107,.5684;2.0747,1.4101,.9858;3.7446,-.8351,.8593;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.53038779</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04361939</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">0.01145284</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">0.04361939</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01145284</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14015680</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">0.05469579</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="-0.164272"
                                 y3="1.105617"
                                 z3="-0.628376"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.254504"
                                 y3="-0.131422"
                                 z3="1.591216"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.893566"
                                 y3="1.26724"
                                 z3="-0.761406"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.487994"
                                 y3="0.077914"
                                 z3="-0.036652"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.168587"
                                 y3="-0.106413"
                                 z3="-1.676575"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.74382"
                                 y3="0.045652"
                                 z3="-0.113096"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.83757"
                                 y3="-1.241891"
                                 z3="0.852421"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.085708"
                                 y3="-1.425048"
                                 z3="-1.085346"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.200828"
                                 y3="-1.067218"
                                 z3="0.586056"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.175031"
                                 y3="1.429757"
                                 z3="0.906444"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.692461"
                                 y3="-0.784988"
                                 z3="0.949114"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.1643,1.1056,-.6284;-2.2545,-.1314,1.5912;-2.8936,1.2672,-.7614;1.488,.0779,-.0367;2.1686,-.1064,-1.6766;-1.7438,.0457,-.1131;2.8376,-1.2419,.8524;-2.0857,-1.425,-1.0853;.2008,-1.0672,.5861;2.175,1.4298,.9064;3.6925,-.785,.9491;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.52955512</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02607110</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">0.00936529</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">0.02607110</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00936529</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03561799</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">0.01621605</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="-0.168381"
                                 y3="1.109099"
                                 z3="-0.613679"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.218886"
                                 y3="-0.119772"
                                 z3="1.58963"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.896477"
                                 y3="1.235157"
                                 z3="-0.76035"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.496157"
                                 y3="0.078372"
                                 z3="-0.034808"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.170308"
                                 y3="-0.078967"
                                 z3="-1.674286"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.714786"
                                 y3="0.05225"
                                 z3="-0.121516"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.805412"
                                 y3="-1.254955"
                                 z3="0.861232"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.078263"
                                 y3="-1.41813"
                                 z3="-1.075203"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.194294"
                                 y3="-1.077399"
                                 z3="0.577483"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.159276"
                                 y3="1.454727"
                                 z3="0.883956"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.671946"
                                 y3="-0.811181"
                                 z3="0.95134"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.1684,1.1091,-.6137;-2.2189,-.1198,1.5896;-2.8965,1.2352,-.7603;1.4962,.0784,-.0348;2.1703,-.079,-1.6743;-1.7148,.0522,-.1215;2.8054,-1.255,.8612;-2.0783,-1.4181,-1.0752;.1943,-1.0774,.5775;2.1593,1.4547,.884;3.6719,-.8112,.9513;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.53064695</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00897650</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">0.00257328</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">0.00897650</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257328</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07316362</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">0.02528691</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="-0.175563"
                                 y3="1.116145"
                                 z3="-0.593452"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.197032"
                                 y3="-0.046609"
                                 z3="1.580977"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.930422"
                                 y3="1.216443"
                                 z3="-0.799761"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.498683"
                                 y3="0.059858"
                                 z3="-0.013298"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.167023"
                                 y3="-0.049103"
                                 z3="-1.660173"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.725729"
                                 y3="0.067646"
                                 z3="-0.143101"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.832424"
                                 y3="-1.263751"
                                 z3="0.851694"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.086353"
                                 y3="-1.439177"
                                 z3="-1.04424"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.208663"
                                 y3="-1.109119"
                                 z3="0.559088"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.126825"
                                 y3="1.440522"
                                 z3="0.925402"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.70208"
                                 y3="-0.823655"
                                 z3="0.920664"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.1756,1.1161,-.5935;-2.197,-.0466,1.581;-2.9304,1.2164,-.7998;1.4987,.0599,-.0133;2.167,-.0491,-1.6602;-1.7257,.0676,-.1431;2.8324,-1.2638,.8517;-2.0864,-1.4392,-1.0442;.2087,-1.1091,.5591;2.1268,1.4405,.9254;3.7021,-.8237,.9207;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.53112645</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01146180</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">0.00313209</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">0.01146180</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00313209</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08114143</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">0.03160647</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="-0.18996"
                                 y3="1.106925"
                                 z3="-0.582336"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.159986"
                                 y3="0.034533"
                                 z3="1.570325"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.967999"
                                 y3="1.216059"
                                 z3="-0.84345"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.496861"
                                 y3="0.025753"
                                 z3="0.010826"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.155854"
                                 y3="-0.026513"
                                 z3="-1.645391"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.747738"
                                 y3="0.094765"
                                 z3="-0.16978"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.881005"
                                 y3="-1.267544"
                                 z3="0.831233"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.09458"
                                 y3="-1.452667"
                                 z3="-1.012374"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.231813"
                                 y3="-1.15575"
                                 z3="0.545451"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.071978"
                                 y3="1.408767"
                                 z3="0.9828"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.743351"
                                 y3="-0.815128"
                                 z3="0.896497"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.19,1.1069,-.5823;-2.16,.0345,1.5703;-2.968,1.2161,-.8435;1.4969,.0258,.0108;2.1559,-.0265,-1.6454;-1.7477,.0948,-.1698;2.881,-1.2675,.8312;-2.0946,-1.4527,-1.0124;.2318,-1.1558,.5455;2.072,1.4088,.9828;3.7434,-.8151,.8965;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53142156</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02142374</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">0.00552545</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">0.02142374</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00552545</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02469158</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">0.01098850</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="-0.192259"
                                 y3="1.095747"
                                 z3="-0.57612"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.157287"
                                 y3="0.053942"
                                 z3="1.569894"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.974604"
                                 y3="1.227688"
                                 z3="-0.860531"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.501289"
                                 y3="0.012477"
                                 z3="0.016929"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.150344"
                                 y3="-0.022412"
                                 z3="-1.644603"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.762544"
                                 y3="0.103447"
                                 z3="-0.173792"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.901257"
                                 y3="-1.264246"
                                 z3="0.82562"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.104817"
                                 y3="-1.453174"
                                 z3="-1.003131"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.243776"
                                 y3="-1.180442"
                                 z3="0.537361"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.057266"
                                 y3="1.398526"
                                 z3="0.997009"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.75818"
                                 y3="-0.802351"
                                 z3="0.895163"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.1923,1.0957,-.5761;-2.1573,.0539,1.5699;-2.9746,1.2277,-.8605;1.5013,.0125,.0169;2.1503,-.0224,-1.6446;-1.7625,.1034,-.1738;2.9013,-1.2642,.8256;-2.1048,-1.4532,-1.0031;.2438,-1.1804,.5374;2.0573,1.3985,.997;3.7582,-.8024,.8952;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53171199</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01933870</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">0.00517823</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">0.01933870</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00517823</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07250385</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">0.03112870</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="-0.19198"
                                 y3="1.042945"
                                 z3="-0.588717"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.18695"
                                 y3="0.041194"
                                 z3="1.581292"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.972419"
                                 y3="1.285539"
                                 z3="-0.866017"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.517218"
                                 y3="-0.023421"
                                 z3="0.011868"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.135194"
                                 y3="-0.049316"
                                 z3="-1.662858"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.798867"
                                 y3="0.128512"
                                 z3="-0.162323"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.958728"
                                 y3="-1.248252"
                                 z3="0.807223"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.13291"
                                 y3="-1.414653"
                                 z3="-1.013404"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.278838"
                                 y3="-1.237209"
                                 z3="0.536629"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.037384"
                                 y3="1.373707"
                                 z3="0.997882"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.776365"
                                 y3="-0.729847"
                                 z3="0.942225"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.192,1.0429,-.5887;-2.1869,.0412,1.5813;-2.9724,1.2855,-.866;1.5172,-.0234,.0119;2.1352,-.0493,-1.6629;-1.7989,.1285,-.1623;2.9587,-1.2483,.8072;-2.1329,-1.4147,-1.0134;.2788,-1.2372,.5366;2.0374,1.3737,.9979;3.7764,-.7298,.9422;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53263857</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01793474</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">0.00536575</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">0.01793474</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00536575</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10830084</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">0.05160819</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="-0.216003"
                                 y3="0.970853"
                                 z3="-0.590337"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.18256"
                                 y3="0.10069"
                                 z3="1.574627"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.006112"
                                 y3="1.348873"
                                 z3="-0.909403"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.534541"
                                 y3="-0.100199"
                                 z3="0.036049"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.108025"
                                 y3="-0.058355"
                                 z3="-1.657636"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.853294"
                                 y3="0.18936"
                                 z3="-0.180821"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.067028"
                                 y3="-1.229768"
                                 z3="0.76477"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.166099"
                                 y3="-1.376899"
                                 z3="-0.994706"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.355716"
                                 y3="-1.343204"
                                 z3="0.532837"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.950233"
                                 y3="1.316992"
                                 z3="1.047821"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.829125"
                                 y3="-0.649143"
                                 z3="0.960601"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.216,.9709,-.5903;-2.1826,.1007,1.5746;-3.0061,1.3489,-.9094;1.5345,-.1002,.036;2.108,-.0584,-1.6576;-1.8533,.1894,-.1808;3.067,-1.2298,.7648;-2.1661,-1.3769,-.9947;.3557,-1.3432,.5328;1.9502,1.317,1.0478;3.8291,-.6491,.9606;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53420835</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02158006</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">0.00698392</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">0.02158006</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00698392</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30215101</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">0.13856367</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="-0.285648"
                                 y3="0.777857"
                                 z3="-0.563957"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.178295"
                                 y3="0.272169"
                                 z3="1.537053"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.114196"
                                 y3="1.496022"
                                 z3="-1.034303"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.609135"
                                 y3="-0.295151"
                                 z3="0.107437"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.033798"
                                 y3="-0.073726"
                                 z3="-1.622148"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.98036"
                                 y3="0.367881"
                                 z3="-0.241281"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.331777"
                                 y3="-1.149971"
                                 z3="0.644921"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.243405"
                                 y3="-1.268929"
                                 z3="-0.91048"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.592661"
                                 y3="-1.645355"
                                 z3="0.501976"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.721753"
                                 y3="1.152686"
                                 z3="1.166607"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.933378"
                                 y3="-0.464284"
                                 z3="0.997975"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2856,.7779,-.564;-2.1783,.2722,1.5371;-3.1142,1.496,-1.0343;1.6091,-.2952,.1074;2.0338,-.0737,-1.6221;-1.9804,.3679,-.2413;3.3318,-1.15,.6449;-2.2434,-1.2689,-.9105;.5927,-1.6454,.502;1.7218,1.1527,1.1666;3.9334,-.4643,.998;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.52865150</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07437118</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">0.02728839</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">0.07437118</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02728839</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08836017</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">0.03764889</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="-0.246063"
                                 y3="0.822253"
                                 z3="-0.591648"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.237395"
                                 y3="0.249537"
                                 z3="1.560063"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.090591"
                                 y3="1.459042"
                                 z3="-1.015451"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.616127"
                                 y3="-0.239836"
                                 z3="0.070931"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.078569"
                                 y3="-0.049704"
                                 z3="-1.646425"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.968637"
                                 y3="0.313435"
                                 z3="-0.211295"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.297183"
                                 y3="-1.170498"
                                 z3="0.66821"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.290897"
                                 y3="-1.304849"
                                 z3="-0.90243"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.539558"
                                 y3="-1.590188"
                                 z3="0.476716"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.810113"
                                 y3="1.180478"
                                 z3="1.145466"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.912634"
                                 y3="-0.50047"
                                 z3="1.029661"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2461,.8223,-.5916;-2.2374,.2495,1.5601;-3.0906,1.459,-1.0155;1.6161,-.2398,.0709;2.0786,-.0497,-1.6464;-1.9686,.3134,-.2113;3.2972,-1.1705,.6682;-2.2909,-1.3048,-.9024;.5396,-1.5902,.4767;1.8101,1.1805,1.1455;3.9126,-.5005,1.0297;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53592749</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02139948</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">0.00737612</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">0.02139948</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00737612</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06388360</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">0.02960373</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="-0.244892"
                                 y3="0.857485"
                                 z3="-0.591942"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.238801"
                                 y3="0.210951"
                                 z3="1.561389"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.071795"
                                 y3="1.434608"
                                 z3="-0.976275"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.597074"
                                 y3="-0.202195"
                                 z3="0.059233"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.098886"
                                 y3="-0.061491"
                                 z3="-1.65108"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.941171"
                                 y3="0.279553"
                                 z3="-0.205446"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.23633"
                                 y3="-1.18702"
                                 z3="0.70182"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.268951"
                                 y3="-1.319987"
                                 z3="-0.937303"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.500294"
                                 y3="-1.526304"
                                 z3="0.499019"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.856014"
                                 y3="1.217577"
                                 z3="1.119209"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.89761"
                                 y3="-0.533977"
                                 z3="1.005176"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2449,.8575,-.5919;-2.2388,.211,1.5614;-3.0718,1.4346,-.9763;1.5971,-.2022,.0592;2.0989,-.0615,-1.6511;-1.9412,.2796,-.2054;3.2363,-1.187,.7018;-2.269,-1.32,-.9373;.5003,-1.5263,.499;1.856,1.2176,1.1192;3.8976,-.534,1.0052;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53655423</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01582956</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">0.00585137</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">0.01582956</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00585137</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04932008</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">0.02447909</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="-0.25779"
                                 y3="0.823011"
                                 z3="-0.596876"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.279122"
                                 y3="0.242908"
                                 z3="1.553261"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.084362"
                                 y3="1.46723"
                                 z3="-0.982791"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.615764"
                                 y3="-0.217693"
                                 z3="0.056113"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.115592"
                                 y3="-0.059218"
                                 z3="-1.652299"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-1.974515"
                                 y3="0.290257"
                                 z3="-0.21386"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.281274"
                                 y3="-1.169853"
                                 z3="0.690986"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.317202"
                                 y3="-1.317033"
                                 z3="-0.92047"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.549614"
                                 y3="-1.566671"
                                 z3="0.491015"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.85069"
                                 y3="1.183996"
                                 z3="1.143151"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.920657"
                                 y3="-0.507734"
                                 z3="1.015572"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2578,.823,-.5969;-2.2791,.2429,1.5533;-3.0844,1.4672,-.9828;1.6158,-.2177,.0561;2.1156,-.0592,-1.6523;-1.9745,.2903,-.2139;3.2813,-1.1699,.691;-2.3172,-1.317,-.9205;.5496,-1.5667,.491;1.8507,1.184,1.1432;3.9207,-.5077,1.0156;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53736986</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01377198</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">0.00425541</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">0.01377198</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00425541</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07816852</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">0.03504895</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="-0.280131"
                                 y3="0.76606"
                                 z3="-0.582547"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.323169"
                                 y3="0.291793"
                                 z3="1.536767"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.099416"
                                 y3="1.513649"
                                 z3="-0.993898"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.64717"
                                 y3="-0.239786"
                                 z3="0.05918"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.137585"
                                 y3="-0.044913"
                                 z3="-1.647476"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.019434"
                                 y3="0.303798"
                                 z3="-0.2308"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.333631"
                                 y3="-1.150668"
                                 z3="0.69461"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.395371"
                                 y3="-1.312015"
                                 z3="-0.902196"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.625452"
                                 y3="-1.636036"
                                 z3="0.474777"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.831166"
                                 y3="1.154717"
                                 z3="1.163338"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.963118"
                                 y3="-0.4774"
                                 z3="1.012044"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2801,.7661,-.5825;-2.3232,.2918,1.5368;-3.0994,1.5136,-.9939;1.6472,-.2398,.0592;2.1376,-.0449,-1.6475;-2.0194,.3038,-.2308;3.3336,-1.1507,.6946;-2.3954,-1.312,-.9022;.6255,-1.636,.4748;1.8312,1.1547,1.1633;3.9631,-.4774,1.012;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53812977</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00727568</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">0.00290835</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">0.00727568</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00290835</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02658073</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">0.01373140</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="-0.278036"
                                 y3="0.76195"
                                 z3="-0.577053"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.345575"
                                 y3="0.271374"
                                 z3="1.535987"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.081296"
                                 y3="1.521811"
                                 z3="-0.976129"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.649258"
                                 y3="-0.227091"
                                 z3="0.053535"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.149731"
                                 y3="-0.045226"
                                 z3="-1.650492"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.019112"
                                 y3="0.286774"
                                 z3="-0.226808"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.318498"
                                 y3="-1.155685"
                                 z3="0.721191"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.419406"
                                 y3="-1.314012"
                                 z3="-0.922156"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.626782"
                                 y3="-1.622509"
                                 z3="0.48708"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.849229"
                                 y3="1.176407"
                                 z3="1.141402"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.970527"
                                 y3="-0.484594"
                                 z3="0.997244"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.278,.762,-.5771;-2.3456,.2714,1.536;-3.0813,1.5218,-.9761;1.6493,-.2271,.0535;2.1497,-.0452,-1.6505;-2.0191,.2868,-.2268;3.3185,-1.1557,.7212;-2.4194,-1.314,-.9222;.6268,-1.6225,.4871;1.8492,1.1764,1.1414;3.9705,-.4846,.9972;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53842804</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00546706</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">0.00180990</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">0.00546706</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180990</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02181468</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">0.01033167</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="-0.277379"
                                 y3="0.753782"
                                 z3="-0.569672"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.353398"
                                 y3="0.249559"
                                 z3="1.534601"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.070406"
                                 y3="1.532453"
                                 z3="-0.967445"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.648035"
                                 y3="-0.222226"
                                 z3="0.054747"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.155413"
                                 y3="-0.051876"
                                 z3="-1.6485"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.021833"
                                 y3="0.281259"
                                 z3="-0.226183"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.310472"
                                 y3="-1.156222"
                                 z3="0.74136"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.433533"
                                 y3="-1.30878"
                                 z3="-0.941491"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.6288"
                                 y3="-1.615094"
                                 z3="0.503205"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.854534"
                                 y3="1.191947"
                                 z3="1.127578"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.979896"
                                 y3="-0.485602"
                                 z3="0.9756"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2774,.7538,-.5697;-2.3534,.2496,1.5346;-3.0704,1.5325,-.9674;1.648,-.2222,.0547;2.1554,-.0519,-1.6485;-2.0218,.2813,-.2262;3.3105,-1.1562,.7414;-2.4335,-1.3088,-.9415;.6288,-1.6151,.5032;1.8545,1.1919,1.1276;3.9799,-.4856,.9756;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53858176</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00429886</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">0.00145970</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">0.00429886</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145970</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06134060</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">0.02533035</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="-0.278237"
                                 y3="0.715311"
                                 z3="-0.550901"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.373713"
                                 y3="0.206911"
                                 z3="1.527818"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.050375"
                                 y3="1.570479"
                                 z3="-0.956916"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.648333"
                                 y3="-0.225244"
                                 z3="0.067098"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.161679"
                                 y3="-0.073477"
                                 z3="-1.636576"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.035973"
                                 y3="0.28169"
                                 z3="-0.229389"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.314566"
                                 y3="-1.14365"
                                 z3="0.779846"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.473215"
                                 y3="-1.283268"
                                 z3="-0.986792"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.647937"
                                 y3="-1.622233"
                                 z3="0.546898"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.848555"
                                 y3="1.214006"
                                 z3="1.108453"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.011042"
                                 y3="-0.471325"
                                 z3="0.91426"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2782,.7153,-.5509;-2.3737,.2069,1.5278;-3.0504,1.5705,-.9569;1.6483,-.2252,.0671;2.1617,-.0735,-1.6366;-2.036,.2817,-.2294;3.3146,-1.1437,.7798;-2.4732,-1.2833,-.9868;.6479,-1.6222,.5469;1.8486,1.214,1.1085;4.011,-.4713,.9143;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53886857</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00331847</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">0.00110370</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">0.00331847</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110370</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02152969</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">0.00782123</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="-0.276786"
                                 y3="0.704525"
                                 z3="-0.550492"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.374016"
                                 y3="0.200838"
                                 z3="1.524475"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.046653"
                                 y3="1.580055"
                                 z3="-0.956668"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.644863"
                                 y3="-0.230904"
                                 z3="0.074899"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.15842"
                                 y3="-0.083648"
                                 z3="-1.629313"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.037776"
                                 y3="0.285449"
                                 z3="-0.232678"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.321756"
                                 y3="-1.135657"
                                 z3="0.781661"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.479247"
                                 y3="-1.273517"
                                 z3="-0.997973"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.651109"
                                 y3="-1.628786"
                                 z3="0.562052"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.84023"
                                 y3="1.210367"
                                 z3="1.115107"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.018701"
                                 y3="-0.459521"
                                 z3="0.89273"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2768,.7045,-.5505;-2.374,.2008,1.5245;-3.0467,1.5801,-.9567;1.6449,-.2309,.0749;2.1584,-.0836,-1.6293;-2.0378,.2854,-.2327;3.3218,-1.1357,.7817;-2.4792,-1.2735,-.998;.6511,-1.6288,.5621;1.8402,1.2104,1.1151;4.0187,-.4595,.8927;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53893193</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00248327</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">0.00091426</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">0.00248327</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091426</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04148538</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">0.01382091</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="-0.273501"
                                 y3="0.685777"
                                 z3="-0.549988"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.379145"
                                 y3="0.186662"
                                 z3="1.516607"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.035689"
                                 y3="1.598883"
                                 z3="-0.948787"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.640024"
                                 y3="-0.2358"
                                 z3="0.086687"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.15734"
                                 y3="-0.099367"
                                 z3="-1.617421"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.040006"
                                 y3="0.287032"
                                 z3="-0.239313"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.327782"
                                 y3="-1.120972"
                                 z3="0.793763"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.496449"
                                 y3="-1.259632"
                                 z3="-1.019145"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.65956"
                                 y3="-1.638634"
                                 z3="0.589232"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.828888"
                                 y3="1.211001"
                                 z3="1.120919"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.031796"
                                 y3="-0.445748"
                                 z3="0.851245"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2735,.6858,-.55;-2.3791,.1867,1.5166;-3.0357,1.5989,-.9488;1.64,-.2358,.0867;2.1573,-.0994,-1.6174;-2.04,.287,-.2393;3.3278,-1.121,.7938;-2.4964,-1.2596,-1.0191;.6596,-1.6386,.5892;1.8289,1.211,1.1209;4.0318,-.4457,.8512;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53904657</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220280</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">0.00071411</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">0.00220280</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071411</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01019879</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">0.00469790</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="-0.272145"
                                 y3="0.679408"
                                 z3="-0.552808"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.381091"
                                 y3="0.184719"
                                 z3="1.513461"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.031451"
                                 y3="1.606374"
                                 z3="-0.945482"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.63849"
                                 y3="-0.238596"
                                 z3="0.090457"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.156313"
                                 y3="-0.104802"
                                 z3="-1.613847"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.040805"
                                 y3="0.287921"
                                 z3="-0.241941"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.331683"
                                 y3="-1.115263"
                                 z3="0.794445"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.50351"
                                 y3="-1.255612"
                                 z3="-1.024022"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.665088"
                                 y3="-1.644808"
                                 z3="0.597566"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.822722"
                                 y3="1.208711"
                                 z3="1.124925"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.035307"
                                 y3="-0.438852"
                                 z3="0.841046"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2721,.6794,-.5528;-2.3811,.1847,1.5135;-3.0315,1.6064,-.9455;1.6385,-.2386,.0905;2.1563,-.1048,-1.6138;-2.0408,.2879,-.2419;3.3317,-1.1153,.7944;-2.5035,-1.2556,-1.024;.6651,-1.6448,.5976;1.8227,1.2087,1.1249;4.0353,-.4389,.841;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53907148</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00235504</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">0.00063712</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">0.00235504</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063712</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00396123</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">0.00210266</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="-0.271019"
                                 y3="0.677885"
                                 z3="-0.555964"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.379534"
                                 y3="0.18262"
                                 z3="1.512201"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.02859"
                                 y3="1.609408"
                                 z3="-0.941856"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.636993"
                                 y3="-0.238351"
                                 z3="0.091427"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.156374"
                                 y3="-0.107219"
                                 z3="-1.612776"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.040116"
                                 y3="0.28718"
                                 z3="-0.243045"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.330838"
                                 y3="-1.112796"
                                 z3="0.795773"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.507471"
                                 y3="-1.254507"
                                 z3="-1.026595"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.667721"
                                 y3="-1.647024"
                                 z3="0.601312"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.819597"
                                 y3="1.20951"
                                 z3="1.125471"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.035806"
                                 y3="-0.437506"
                                 z3="0.837854"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.271,.6779,-.556;-2.3795,.1826,1.5122;-3.0286,1.6094,-.9419;1.637,-.2384,.0914;2.1564,-.1072,-1.6128;-2.0401,.2872,-.243;3.3308,-1.1128,.7958;-2.5075,-1.2545,-1.0266;.6677,-1.647,.6013;1.8196,1.2095,1.1255;4.0358,-.4375,.8379;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53910826</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00188870</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">0.00052834</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">0.00188870</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052834</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00312692</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">0.00151002</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="-0.270747"
                                 y3="0.677356"
                                 z3="-0.558913"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.376707"
                                 y3="0.180293"
                                 z3="1.512069"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.027218"
                                 y3="1.611108"
                                 z3="-0.93873"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.635911"
                                 y3="-0.237353"
                                 z3="0.09099"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.156887"
                                 y3="-0.108453"
                                 z3="-1.613012"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.039753"
                                 y3="0.286517"
                                 z3="-0.243304"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.329053"
                                 y3="-1.111975"
                                 z3="0.79686"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.510062"
                                 y3="-1.253912"
                                 z3="-1.028262"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.669925"
                                 y3="-1.647806"
                                 z3="0.603044"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.818085"
                                 y3="1.211342"
                                 z3="1.12395"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.035226"
                                 y3="-0.437916"
                                 z3="0.839107"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2707,.6774,-.5589;-2.3767,.1803,1.5121;-3.0272,1.6111,-.9387;1.6359,-.2374,.091;2.1569,-.1085,-1.613;-2.0398,.2865,-.2433;3.3291,-1.112,.7969;-2.5101,-1.2539,-1.0283;.6699,-1.6478,.603;1.8181,1.2113,1.124;4.0352,-.4379,.8391;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53911572</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149783</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">0.00045325</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">0.00149783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045325</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00634760</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">0.00185765</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="-0.270918"
                                 y3="0.678572"
                                 z3="-0.562107"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.372147"
                                 y3="0.179336"
                                 z3="1.513223"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.028053"
                                 y3="1.610283"
                                 z3="-0.93694"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.635168"
                                 y3="-0.235987"
                                 z3="0.089252"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.157616"
                                 y3="-0.108048"
                                 z3="-1.614397"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.039073"
                                 y3="0.286116"
                                 z3="-0.242736"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.326782"
                                 y3="-1.113038"
                                 z3="0.796448"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.51003"
                                 y3="-1.254359"
                                 z3="-1.027476"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.670014"
                                 y3="-1.647176"
                                 z3="0.601262"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.818354"
                                 y3="1.212847"
                                 z3="1.121817"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.032887"
                                 y3="-0.439346"
                                 z3="0.845454"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2709,.6786,-.5621;-2.3721,.1793,1.5132;-3.0281,1.6103,-.9369;1.6352,-.236,.0893;2.1576,-.108,-1.6144;-2.0391,.2861,-.2427;3.3268,-1.113,.7964;-2.51,-1.2544,-1.0275;.67,-1.6472,.6013;1.8184,1.2128,1.1218;4.0329,-.4393,.8455;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-3.53911186</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116893</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">0.00039404</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">0.00116893</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039404</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00530678</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">0.00164434</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="-0.271171"
                                 y3="0.678275"
                                 z3="-0.565375"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.367631"
                                 y3="0.178301"
                                 z3="1.514194"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.029232"
                                 y3="1.610018"
                                 z3="-0.934988"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.634527"
                                 y3="-0.234998"
                                 z3="0.08788"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.158864"
                                 y3="-0.107797"
                                 z3="-1.615184"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="-2.038772"
                                 y3="0.285971"
                                 z3="-0.242454"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.325275"
                                 y3="-1.113803"
                                 z3="0.796589"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.510881"
                                 y3="-1.254132"
                                 z3="-1.027073"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.670088"
                                 y3="-1.646796"
                                 z3="0.599626"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.818652"
                                 y3="1.214151"
                                 z3="1.119824"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.03088"
                                 y3="-0.439991"
                                 z3="0.850761"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="HMoO8W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7751999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2712,.6783,-.5654;-2.3676,.1783,1.5142;-3.0292,1.61,-.935;1.6345,-.235,.0879;2.1589,-.1078,-1.6152;-2.0388,.286,-.2425;3.3253,-1.1138,.7966;-2.5109,-1.2541,-1.0271;.6701,-1.6468,.5996;1.8187,1.2142,1.1198;4.0309,-.44,.8508;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.53910981</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099219</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">0.00034553</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">0.00099219</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034553</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00417775</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">0.00168137</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">-3</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O Mo O W O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="11">15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">1043.3316 6329.8454 6346.9621</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">43.930</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">32.105</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">40.008</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">116.043</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">26.282</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">28.059</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">34.842</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">40.804</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1049.55</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">126.74</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1239.84</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">0.878288</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="27">-12.576 31.760 37.704 97.500 123.606 142.893 190.617 191.460 250.084 276.862 284.394 287.389 293.127 296.413 304.167 339.610 362.879 489.901 745.981 780.302 801.559 806.067 811.566 823.729 843.045 892.831 3662.304</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O Mo O W O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="891">-0.004 -0.213 -0.317 0.273 0.213 0.066 0.026 0.028 0.020 -0.009 -0.018 -0.028 0.284 0.196 0.077 0.006 0.005 0.005 -0.029 0.122 0.193 -0.258 -0.035 0.240 0.077 -0.179 -0.310 -0.376 -0.084 0.128 -0.088 0.176 0.292 -0.018 -0.197 0.216 -0.322 0.204 -0.037 0.119 0.051 -0.269 0.125 -0.044 0.030 -0.045 0.157 -0.010 -0.095 0.023 -0.007 0.313 0.104 -0.239 -0.117 -0.022 0.094 0.346 -0.189 0.035 0.029 -0.111 0.139 0.274 0.157 -0.382 0.009 0.226 0.086 -0.068 0.297 0.015 -0.100 -0.277 -0.310 -0.053 0.017 -0.013 -0.032 0.247 0.010 0.041 0.000 0.014 -0.130 -0.245 -0.158 0.305 -0.211 0.276 -0.172 0.030 -0.202 0.041 -0.153 0.205 -0.034 -0.345 -0.157 0.007 0.049 0.107 -0.107 -0.005 -0.001 0.003 -0.019 -0.043 0.000 -0.015 -0.038 0.012 -0.085 -0.034 -0.004 0.009 0.018 -0.005 0.110 0.157 0.081 0.001 -0.009 0.024 -0.077 -0.158 0.049 -0.005 -0.046 -0.274 0.333 0.835 0.060 0.024 -0.002 0.113 0.002 -0.005 0.087 0.014 -0.015 -0.170 -0.040 0.021 -0.333 -0.109 -0.043 0.082 0.017 -0.008 0.175 0.355 -0.225 0.153 0.006 -0.023 0.099 -0.178 0.134 -0.241 -0.113 0.149 -0.121 0.643 0.006 -0.139 0.245 -0.138 0.293 -0.053 0.022 -0.608 -0.193 0.153 0.182 -0.126 0.077 -0.161 -0.095 -0.015 -0.064 0.075 -0.045 0.216 0.097 -0.002 0.238 -0.066 0.028 -0.052 0.029 -0.034 -0.172 -0.064 0.023 0.083 0.213 0.267 -0.013 -0.019 -0.029 -0.182 -0.056 0.010 0.032 -0.014 -0.065 0.017 -0.035 -0.024 0.087 0.000 -0.003 0.010 0.018 0.037 -0.032 0.007 0.052 0.192 0.024 -0.075 -0.013 0.000 0.008 -0.307 0.074 -0.133 0.273 -0.239 -0.806 -0.049 0.037 0.001 -0.047 0.074 0.019 0.262 0.106 -0.055 0.103 -0.032 0.042 -0.397 0.137 -0.090 0.026 -0.043 0.008 0.033 0.035 -0.019 -0.175 0.009 -0.025 -0.351 0.216 -0.157 -0.204 0.070 -0.064 -0.109 0.129 0.630 -0.016 -0.059 0.215 0.300 0.009 0.027 0.046 0.085 -0.009 -0.013 -0.012 0.037 -0.338 0.257 -0.017 -0.013 0.008 -0.027 -0.192 -0.161 0.202 0.133 -0.070 0.021 0.278 -0.271 -0.063 0.013 0.219 -0.269 0.102 -0.425 -0.273 -0.011 -0.186 -0.192 -0.008 -0.061 0.022 0.003 -0.016 -0.076 0.008 -0.017 -0.047 -0.070 0.228 -0.075 -0.010 0.017 0.020 -0.046 -0.042 0.083 0.143 0.018 -0.054 0.025 0.079 0.260 0.044 -0.118 0.044 -0.245 0.107 0.809 0.004 0.011 0.012 -0.023 -0.102 -0.023 0.045 0.051 0.002 0.067 0.119 -0.049 -0.219 -0.385 -0.205 -0.003 0.005 -0.008 -0.161 -0.249 0.107 -0.015 -0.054 0.118 0.276 0.072 0.003 -0.285 -0.096 0.356 0.071 -0.501 0.230 0.144 0.028 -0.033 -0.491 -0.135 -0.170 -0.373 -0.235 0.205 -0.009 -0.030 -0.004 -0.204 0.222 -0.042 0.119 0.030 -0.028 -0.063 -0.022 0.135 -0.433 0.065 0.267 0.116 -0.107 0.095 -0.018 0.034 -0.105 0.025 -0.100 -0.027 -0.007 0.215 0.291 -0.057 0.346 -0.061 0.057 0.269 0.464 0.010 -0.051 -0.098 0.113 0.152 -0.091 -0.011 -0.046 -0.054 -0.027 0.123 0.214 0.113 -0.191 0.085 -0.032 0.121 0.290 -0.097 -0.193 0.054 0.079 0.057 -0.337 -0.008 0.027 -0.046 -0.009 0.587 0.094 -0.188 -0.255 0.050 0.012 0.023 -0.004 -0.099 -0.045 -0.041 0.023 -0.051 0.038 -0.060 -0.069 0.055 -0.104 0.292 -0.595 0.161 -0.071 0.013 -0.029 -0.007 0.052 0.029 -0.157 0.005 0.003 0.231 0.286 0.272 -0.190 0.059 0.015 -0.177 -0.359 0.007 -0.036 -0.067 0.061 0.079 -0.069 -0.001 0.007 0.014 -0.020 0.119 0.189 -0.296 0.134 -0.047 -0.027 0.080 0.171 -0.054 -0.142 0.054 0.154 -0.000 -0.571 0.019 0.015 0.143 0.037 0.007 -0.003 -0.028 -0.019 -0.000 -0.005 0.001 -0.000 0.123 0.013 0.032 0.005 0.001 -0.005 0.013 -0.126 -0.172 -0.034 0.008 0.002 0.031 0.002 0.096 -0.174 0.073 -0.090 -0.244 0.054 0.893 0.182 -0.651 0.416 0.097 0.034 -0.026 -0.238 -0.086 0.059 -0.005 0.027 -0.021 -0.030 -0.054 -0.065 0.018 0.028 -0.019 0.021 0.070 0.036 0.071 0.033 -0.020 -0.261 0.176 -0.117 -0.029 -0.010 0.086 0.131 -0.015 -0.360 -0.053 -0.043 0.029 -0.008 -0.006 0.011 -0.015 0.009 -0.004 0.085 -0.040 0.033 0.060 -0.029 -0.024 0.011 0.002 -0.002 -0.666 0.325 -0.281 -0.009 -0.011 0.000 0.036 -0.045 0.040 0.046 0.004 0.058 -0.543 0.179 -0.116 0.781 0.136 -0.111 0.058 0.015 -0.139 0.105 -0.113 0.058 0.020 -0.012 0.008 -0.005 0.032 -0.142 -0.084 -0.015 0.012 -0.050 0.057 -0.030 0.069 0.128 0.056 -0.107 -0.122 0.040 -0.026 0.134 0.065 0.278 -0.312 0.155 0.030 0.004 -0.004 0.001 0.001 -0.004 0.011 -0.014 0.007 -0.003 -0.019 -0.000 0.001 0.009 -0.016 -0.003 0.001 0.000 0.008 -0.071 0.017 0.000 0.000 -0.001 0.048 0.068 -0.020 -0.003 0.072 0.041 -0.646 0.664 -0.349 -0.014 -0.036 0.016 -0.037 -0.047 0.249 0.413 -0.569 0.292 -0.010 -0.008 0.011 0.018 0.006 -0.047 -0.021 0.095 -0.031 -0.002 0.021 -0.006 -0.118 -0.443 -0.197 0.024 0.041 -0.019 0.007 -0.005 -0.008 0.191 -0.197 0.107 0.006 -0.001 -0.023 0.130 0.037 -0.744 -0.085 0.098 -0.088 0.002 -0.001 -0.007 -0.005 -0.002 0.020 0.010 0.035 0.100 -0.000 0.001 -0.000 -0.160 -0.529 -0.293 -0.007 -0.013 0.004 -0.000 0.013 0.010 0.006 -0.006 0.004 0.024 0.001 -0.011 0.007 0.004 -0.041 -0.014 0.020 -0.011 -0.031 0.060 0.173 0.171 0.027 -0.611 -0.001 -0.004 0.005 0.003 -0.033 0.006 0.003 0.012 0.003 0.067 0.056 -0.086 -0.037 -0.432 -0.348 -0.303 0.316 -0.205 -0.047 0.007 -0.002 -0.003 0.004 -0.005 -0.028 0.037 -0.019 -0.053 -0.086 0.024 0.078 0.039 -0.202 0.006 -0.004 0.002 0.009 0.057 -0.012 -0.002 0.011 0.002 0.159 0.235 -0.083 0.047 0.223 0.135 0.572 -0.580 0.334 -0.204 -0.008 0.007 -0.021 -0.009 0.087 -0.038 0.047 -0.024 0.026 0.027 -0.000 0.137 0.022 -0.460 0.020 0.006 -0.005 0.082 -0.066 0.039 -0.026 -0.075 -0.033 -0.352 -0.508 0.184 0.036 0.351 0.263 -0.156 0.215 -0.118 0.355 0.047 -0.041 -0.103 -0.034 0.539 -0.296 0.385 -0.200 -0.008 0.001 -0.000 -0.015 0.001 0.030 0.020 0.004 -0.005 -0.006 0.001 -0.002 -0.143 -0.460 -0.232 0.029 0.033 -0.012 -0.007 -0.027 -0.024 -0.024 0.020 -0.011 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.046 0.042 0.004 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.728 -0.680 -0.062</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="27"
                            units="nonsi:cm-1">-12.575778 31.760467 37.703929 97.499904 123.605733 142.892503 190.616577 191.460383 250.084466 276.861904 284.394375 287.388522 293.126508 296.413345 304.166532 339.609742 362.878880 489.901389 745.980996 780.302354 801.559446 806.066643 811.565888 823.729095 843.044863 892.830522 3662.303984</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="27"
                            units="nonsi2:1e-40.esu2.cm2">0.000000 35.788388 56.577655 1503.282771 1016.199927 3943.486911 1476.685511 7674.668053 150.780371 449.603658 86.318624 687.228426 686.305236 139.199187 124.574253 687.151923 333.008570 3523.210255 3947.089674 1395.034569 2200.850043 2501.081152 3166.948978 3036.332607 447.079288 34.883691 72.948184</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="27"
                            units="nonsi2:km.mole-1">0.000000 0.284910 0.534699 36.738629 31.484431 141.243320 70.554830 368.312614 9.451693 31.201186 6.153236 49.504947 50.425531 10.342190 9.497686 58.493954 30.289714 432.638638 738.044974 272.851256 442.185258 505.332003 644.232932 626.919560 94.474218 7.806737 66.964857</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="1"
                               units="nonsi:cm-1">-12.576</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="1"
                               units="nonsi:cm-1">27.143</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="1"
                               units="nonsi:hartree">0.009</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="1"
                               units="nonsi:hartree">-0.001</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="1"
                               units="nonsi:hartree">0.005</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="1"
                               units="nonsi2:km.mol-1">0.115</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="1"
                               units="nonsi:hartree">0.00046651</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="1"
                               units="nonsi:hartree">16.732262</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">1043.3316 6329.8454 6346.9621</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">43.930</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">32.105</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">46.036</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">122.071</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">26.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">28.653</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">36.827</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">42.788</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.271171"
                        y3="0.678275"
                        z3="-0.565375"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.367631"
                        y3="0.178301"
                        z3="1.514194"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.029232"
                        y3="1.610018"
                        z3="-0.934988"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.634527"
                        y3="-0.234998"
                        z3="0.08788"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.158864"
                        y3="-0.107797"
                        z3="-1.615184"/>
                  <atom elementType="W"
                        id="a6"
                        x3="-2.038772"
                        y3="0.285971"
                        z3="-0.242454"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.325275"
                        y3="-1.113803"
                        z3="0.796589"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.510881"
                        y3="-1.254132"
                        z3="-1.027073"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.670088"
                        y3="-1.646796"
                        z3="0.599626"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.818652"
                        y3="1.214151"
                        z3="1.119824"/>
                  <atom elementType="H"
                        id="a11"
                        x3="4.03088"
                        y3="-0.439991"
                        z3="0.850761"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
               </bondArray>
               <formula concise="HMoO8W"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">407.7751999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/Mo.H2O.7O.W/h;1H2;;;;;;;;/q+1;;;;;;;;;/p-1/rHMoO8W/c2-1(3,4,5)9-10(6,7)8/h2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;7;1;2;3;5;8;9;10;6/rA:11nOO1O1MoO1WOO1O1O1H/rB:;;s1;s4;s1s2s3;s4;s6;s4;s4;s7;/rC:-.2712,.6783,-.5654;-2.3676,.1783,1.5142;-3.0292,1.61,-.935;1.6345,-.235,.0879;2.1589,-.1078,-1.6152;-2.0388,.286,-.2425;3.3253,-1.1138,.7966;-2.5109,-1.2541,-1.0271;.6701,-1.6468,.5996;1.8187,1.2142,1.1198;4.0309,-.44,.8508;/R:/0/N:4,7,5,9,10,2,3,8,1,6/E:(3,4,5)(6,7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.382 -6.020 -5.989 -5.984 -5.835 -5.742 -5.700 -5.608 -5.473 -5.432 -1.917 -1.823 -0.391 -0.335 -0.052 0.263 0.629 0.796 0.941 1.362</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">0.00000000014616</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00008789908417</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00007619611747</scalar>
               </module>
               <module cmlx:templateRef="qtaim" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="atoms">
                     <array dataType="xsd:integer" dictRef="a:id" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="11">8 8 8 8 8 8 8 8 42 74 1</array>
                     <array dataType="xsd:double" dictRef="x:coords" size="33">-0.271171 0.678275 -0.565375 -2.367631 0.178301 1.514194 -3.029232 1.610018 -0.934988 2.158864 -0.107797 -1.615184 3.325275 -1.113803 0.796589 -2.510881 -1.254132 -1.027073 0.670088 -1.646796 0.599626 1.818652 1.214151 1.119824 1.634527 -0.234998 0.087880 -2.038772 0.285971 -0.242454 4.030880 -0.439991 0.850761</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">-0.271171</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.678275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.565375</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189540E+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">-2.367631</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.178301</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.514194</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191163E+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">-3.029232</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.610018</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.934988</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191087E+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">2.158864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.107797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.615184</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192479E+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">3.325275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.113803</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.796589</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187577E+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">-2.510881</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.254132</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.027073</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191123E+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">0.670088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.646796</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.599626</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192772E+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">1.818652</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.214151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.119824</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192501E+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">1.634527</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.234998</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.087880</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1240646E+06</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">-2.038772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.285971</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.242454</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4361418E+07</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">4.030880</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.439991</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.850761</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4794700E+00</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.087483</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.485355</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.407721</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1843904E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3885694E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3885238E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4933120E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3320369E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7167508E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1791877E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1838312E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5743046E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3799755E-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">0.2909723E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4027570E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1117846E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7751211E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1068027E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8086172E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1693912E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2302092E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7257507E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4773668E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.864350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.595276</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.836728</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3394183E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1640330E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1485183E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1016556E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6888975E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1639178E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4097944E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6176079E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6942978E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6142478E-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">0.2010027E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8117997E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6107971E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1748633E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2158359E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1669527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5736464E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1394304E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8101677E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2910377E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.637255</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.227316</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.242351</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6800518E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1455513E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1349984E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2606574E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4776165E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2726845E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6817113E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2084728E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2863228E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6590376E-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">0.7797901E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8778688E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9807876E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2050097E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3431977E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2423009E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8028215E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9149653E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5973515E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3018117E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.730472</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.537754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.638633</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2004863E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2151238E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5535530E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1991679E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5954980E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7371389E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1842847E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2095770E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6420049E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2991686E-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">0.3200427E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4558006E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1357579E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8666252E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1175057E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8498794E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1709177E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2341694E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7375179E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4972448E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.528004</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.671791</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.455327</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1102158E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3469473E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2883571E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1692711E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9257392E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4077750E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1019437E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5752464E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4281533E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9400770E-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">0.1407084E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1794731E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3876466E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3902807E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5947941E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4073027E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1126005E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1427074E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6561610E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3617235E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.293692</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.543979</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.665010</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2114413E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3178132E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7724940E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2822178E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1240598E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7811844E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1952961E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2366903E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6619765E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4159651E-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">0.3456664E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4960368E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1503703E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9303323E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1248732E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9129930E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1783835E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2452931E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7450219E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5118148E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.573529</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.998700</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.615136</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2109170E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3832075E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2759837E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2567391E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6903657E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7742186E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1935546E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2338162E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6651745E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5664152E-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">0.3436158E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4936769E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1500611E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9272579E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1245191E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9042331E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1768435E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2431091E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7446715E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5113181E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.119340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.986961</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.361335</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2022580E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1015655E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5744076E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7870061E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2867620E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7488190E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1872047E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2143928E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6413267E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3904293E-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">0.3249022E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4625996E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1376974E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8768517E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1186927E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8647783E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1722880E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2358803E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7387581E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5019375E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.216562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.227726</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.704167</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2121052E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4035986E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7390446E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2418597E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3960366E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7845923E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1961481E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2386897E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6625539E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4459567E-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">0.3473632E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4985783E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1512151E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9342292E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1253218E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9177599E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1790813E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2463316E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7454643E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5124824E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.912248</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.166875</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.820893</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2014524E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7921638E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4948705E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4450311E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6169652E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7366343E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1841586E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2109909E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6476124E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2690941E-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">0.3215447E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4589308E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1373861E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8721976E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1181527E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8505740E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1709874E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2344970E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7381954E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4974483E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <list cmlx:templateRef="bondPaths">
                     <array dataType="xsd:integer" dictRef="a:bondPath" size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:integer" dictRef="a:cp" size="10">14 12 20 18 21 16 19 15 17 13</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx1" size="10">1 1 2 3 4 4 4 4 6 7</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx2" size="10">4 6 6 6 5 7 9 10 8 11</array>
                     <array dataType="xsd:double" dictRef="a:distance" size="10">2.211897 1.839183 1.790406 1.792684 1.786488 2.033027 1.784712 1.788531 1.791767 0.977157</array>
                     <array dataType="xsd:double" dictRef="a:length" size="10">2.212209 1.839517 1.790420 1.792710 1.786332 2.033759 1.784763 1.788567 1.791780 0.977248</array>
                     <array dataType="xsd:double" dictRef="a:steps" size="10">25 23 23 22 21 25 21 23 22 16</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O Mo O W O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-1.0004 -0.9693 -0.9606 1.9279 -0.8701 2.1452 -0.8537 -0.9712 -0.8566 -0.8693 0.2781</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="11">1.9350 1.9452 1.9444 2.0611 1.9533 2.1226 1.8747 1.9445 1.9559 1.9522 0.6112</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="11">5.0372 4.9957 4.9880 6.2477 4.8914 6.2201 4.9496 4.9984 4.8747 4.8918 0.1107</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="11">0.0283 0.0284 0.0281 3.7634 0.0253 3.4860 0.0294 0.0282 0.0260 0.0253 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="11">0.0000 0.0000 0.0000 0.0000 0.0000 14.0261 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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O Mo O W O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="11">-1.112197 -1.024371 -1.030090 3.082417 -1.161452 2.311413 -0.785559 -1.026440 -1.146977 -1.154201 0.047455</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="11">-0.910597 -0.921781 -0.940313 2.301759 -0.973226 1.888722 -0.977369 -0.926508 -0.931179 -0.963846 0.354338</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="11">-0.862586 -0.968113 -0.949860 0.421842 -0.477495 2.077248 -0.717059 -0.974086 -0.442449 -0.476936 0.369494</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.84193451 1.27839904 0.72791950</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">6.02431488</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-35.00566242 12.63906952 -4.58693549 16.10077946 1.44819523 18.90488296</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-56.2875</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">87.6074</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-26.6274</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-83.9254</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-17.0712</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-96.3041</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:15:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:00  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2024 05:16:04  Nodes: 1  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
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                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
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</module>
